4-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-2-amine

• ChemBase编号: 688612
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)c1cc(ncc1)N)CC2)N(C)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-26(2)20-16-9-11-27(21(28)15-8-10-23-18(22)12-15)13-17(16)24-19(25-20)14-6-4-3-5-7-14/h3-8,10,12H,9,11,13H2,1-2H3,(H2,22,23)
• InChIKey: GDUJAUSYLVMGQE-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]pyrimidine-7-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-2-amine
• 别名: 7-(2-aminoisonicotinoyl)-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8499713
• LogD (pH = 7.4): 3.0022197
• Log P: 3.0044217
• 摩尔折射率: 122.0043 cm^3
• 极化性: 41.09033 Å^3
• 极化表面积: 88.24 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: 1.47
• LOG S: -3.19
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3