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

• ChemBase编号: 599217
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)c1cc(ncc1)N)CC2)N(C)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C20H21N7O/c1-26(2)19-15-6-9-27(20(28)13-5-8-23-17(21)10-13)12-16(15)24-18(25-19)14-4-3-7-22-11-14/h3-5,7-8,10-11H,6,9,12H2,1-2H3,(H2,21,23)
• InChIKey: PKHXECVTMRCLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyridin-2-amine
• 别名: 7-(2-aminoisonicotinoyl)-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6285214
• LogD (pH = 7.4): 1.7686195
• Log P: 1.7706547
• 摩尔折射率: 119.8474 cm^3
• 极化性: 40.200447 Å^3
• 极化表面积: 101.13 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.27
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3