4-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-methyl-4-oxobutanamide

• ChemBase编号: 495189
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)CCC(=O)NC)CC2)N(C)C
• Canonical SMILES: CNC(=O)CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-21-17(26)9-10-18(27)25-12-11-15-16(13-25)22-19(23-20(15)24(2)3)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,21,26)
• InChIKey: NTFKSNXUZMESAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-methyl-4-oxobutanamide
• IUPAC传统名: 4-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-methyl-4-oxobutanamide
• 别名: 4-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.429712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8672729
• LogD (pH = 7.4): 1.9013551
• Log P: 1.9018075
• 摩尔折射率: 116.089 cm^3
• 极化性: 40.046852 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.61
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5