N-[2-(3-chlorophenyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 694165
• 分子式: C21H20ClN5O
• 平均质量: 393.8694
• 单一同位素质量: 393.13563797
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CCNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H20ClN5O/c22-17-5-1-3-15(11-17)6-9-24-20-18-7-10-27(13-19(18)25-14-26-20)21(28)16-4-2-8-23-12-16/h1-5,8,11-12,14H,6-7,9-10,13H2,(H,24,25,26)
• InChIKey: ZDKMCBHACWIWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3-chlorophenyl)ethyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.268728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6316571
• LogD (pH = 7.4): 2.659934
• Log P: 2.6603036
• 摩尔折射率: 111.5169 cm^3
• 极化性: 41.067852 Å^3
• 极化表面积: 71.01 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: 2.17
• LOG S: -3.92
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5