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

• ChemBase编号: 824395
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(nc(nc1CN(C(=O)CCc1nc3c([nH]1)cccc3)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O/c1-13-21-17-12-26(11-10-14(17)20(22-13)25(2)3)19(27)9-8-18-23-15-6-4-5-7-16(15)24-18/h4-7H,8-12H2,1-3H3,(H,23,24)
• InChIKey: WIZBZLICMFOUMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8798814
• LogD (pH = 7.4): 2.3022254
• Log P: 2.3093255
• 摩尔折射率: 105.3489 cm^3
• 极化性: 40.55413 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.85
• LOG S: -3.44
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4