6-cyclobutyl-2-[3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 601755
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1cc(CN(Cc2n[nH]c(c2)C)C)ccc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCC1
• InChI: InChI=1S/C21H25N5O/c1-14-9-18(25-24-14)13-26(2)12-15-5-3-8-17(10-15)21-22-19(11-20(27)23-21)16-6-4-7-16/h3,5,8-11,16H,4,6-7,12-13H2,1-2H3,(H,24,25)(H,22,23,27)
• InChIKey: QYSGWZVBFKWLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclobutyl-2-[3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-cyclobutyl-2-[3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-cyclobutyl-2-[3-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.071911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2215182
• LogD (pH = 7.4): 2.531112
• Log P: 2.6665883
• Molar Refractivity: 109.1039 cm^3
• Polarizability: 40.493244 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.28
• LOG S: -3.8
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 6