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

• ChemBase编号: 757047
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1Cc2c(c(=O)[nH]cn2)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H17N5O2/c1-11(22-10-20-13-4-2-3-5-15(13)22)17(24)21-7-6-12-14(8-21)18-9-19-16(12)23/h2-5,9-11H,6-8H2,1H3,(H,18,19,23)
• InChIKey: NLLZFXRUXDVADA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.056525454
• LogD (pH = 7.4): 0.19906276
• Log P: 0.20831189
• 摩尔折射率: 88.6455 cm^3
• 极化性: 34.50449 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.27
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2