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

• ChemBase编号: 768443
• 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)CN(C(=O)CCc1c([nH]nc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H19N5O2/c1-9-11(10(2)19-18-9)3-4-14(21)20-6-5-12-13(7-20)16-8-17-15(12)22/h8H,3-7H2,1-2H3,(H,18,19)(H,16,17,22)
• InChIKey: BXHOJKVSJKROJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6344298
• LogD (pH = 7.4): -0.63512576
• Log P: -0.63093746
• 摩尔折射率: 83.597 cm^3
• 极化性: 30.56751 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.99
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3