2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 854642
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: [nH]1c(=O)c2c(nc1NCCCc1c([nH]nc1C)C)CNCC2
• Canonical SMILES: Cc1[nH]nc(c1CCCNc1nc2CNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H22N6O/c1-9-11(10(2)21-20-9)4-3-6-17-15-18-13-8-16-7-5-12(13)14(22)19-15/h16H,3-8H2,1-2H3,(H,20,21)(H2,17,18,19,22)
• InChIKey: SUOXDTSVUGTZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.1117
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.652833
• LogD (pH = 7.4): -0.9319069
• Log P: -0.3221549
• 摩尔折射率: 86.7407 cm^3
• 极化性: 31.915028 Å^3
• 极化表面积: 94.2 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: 4
• Log P: -0.39
• LOG S: -2.38
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5