2-methyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 464063
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCCc1c[nH]nc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H19N5O2/c1-10-18-13-9-20(6-5-12(13)15(22)19-10)14(21)4-2-3-11-7-16-17-8-11/h7-8H,2-6,9H2,1H3,(H,16,17)(H,18,19,22)
• InChIKey: RMKVPCDSJDOCGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46882328
• LogD (pH = 7.4): -0.47435012
• Log P: -0.46860158
• 摩尔折射率: 82.9473 cm^3
• 极化性: 30.720942 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.76
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4