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

• ChemBase编号: 836001
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C(n1cnc3c1cccc3)C)CC2)N(C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H22N6O2/c1-12(25-11-20-14-6-4-5-7-16(14)25)18(27)24-9-8-13-15(10-24)21-19(23(2)3)22-17(13)26/h4-7,11-12H,8-10H2,1-3H3,(H,21,22,26)
• InChIKey: UOSAKTYKHSXPAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22596648
• LogD (pH = 7.4): 0.50526386
• Log P: 0.5202172
• 摩尔折射率: 102.0041 cm^3
• 极化性: 39.324856 Å^3
• 极化表面积: 82.83 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: 1
• Log P: 1.34
• LOG S: -3.02
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3