2-[4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenyl]-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase编号: 844357
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1ccc(CN(Cc2c([nH]nc2C)C)C)cc1
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1ccc(cc1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C21H25N5O/c1-13-18(14(2)25-24-13)12-26(3)11-15-7-9-16(10-8-15)20-22-19-6-4-5-17(19)21(27)23-20/h7-10H,4-6,11-12H2,1-3H3,(H,24,25)(H,22,23,27)
• InChIKey: LADKTTWEDSJWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenyl]-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-[4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenyl]-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-(4-{[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}phenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.049502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06351173
• LogD (pH = 7.4): 1.6773517
• Log P: 2.0159209
• 摩尔折射率: 109.5021 cm^3
• 极化性: 40.411747 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5