7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 496081
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CCc1c(nc(nc1C)O)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C16H19N5O3/c1-9-11(10(2)20-16(24)19-9)3-4-14(22)21-6-5-12-13(7-21)17-8-18-15(12)23/h8H,3-7H2,1-2H3,(H,17,18,23)(H,19,20,24)
• InChIKey: NLOUWQKMFBWMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365038
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.55166805
• LogD (pH = 7.4): -0.55574775
• Log P: -0.5516023
• 摩尔折射率: 87.9426 cm^3
• 极化性: 32.618557 Å^3
• 极化表面积: 107.78 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: 6
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.42
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3