N,6-dimethyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 491426
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1=C(C)NC(=O)NC1c1[nH]cnc1C)C
• InChI: InChI=1S/C18H25N7O2/c1-5-6-12-7-13(24-23-12)8-25(4)17(26)14-10(2)21-18(27)22-16(14)15-11(3)19-9-20-15/h7,9,16H,5-6,8H2,1-4H3,(H,19,20)(H,23,24)(H2,21,22,27)
• InChIKey: AKRLPNDBDAUPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N,4-dimethyl-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N,6-dimethyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.398453
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.366818
• LogD (pH = 7.4): -0.6831518
• Log P: -0.6456408
• Molar Refractivity: 103.0081 cm^3
• Polarizability: 38.114334 Å^3
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.62
• LOG S: -2.44
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 6