N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(furan-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 550109
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: C1(=C(NC(=O)NC1c1cocc1)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cocc1)C(=O)NCC1(CC1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H25N5O3/c1-12-8-13(2)25(24-12)11-20(5-6-20)10-21-18(26)16-14(3)22-19(27)23-17(16)15-4-7-28-9-15/h4,7-9,17H,5-6,10-11H2,1-3H3,(H,21,26)(H2,22,23,27)
• InChIKey: LNZKBLZFXYIPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(furan-3-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(furan-3-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-4-(3-furyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.465799
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.18664299
• LogD (pH = 7.4): 0.18962587
• Log P: 0.18966739
• Molar Refractivity: 115.7046 cm^3
• Polarizability: 39.275364 Å^3
• Polar Surface Area: 101.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.75
• LOG S: -3.49
• Polar Surface Area: 101.19 Å^2
• Rotatable Bonds: 6