7-(5-chloropyridine-2-carbonyl)-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 506240
• 分子式: C20H19ClN6O
• 平均质量: 394.85746
• 单一同位素质量: 394.13088694
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)c1ncc(cc1)Cl)CC2)N(C)C
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C20H19ClN6O/c1-26(2)19-15-7-9-27(20(28)16-6-5-14(21)11-23-16)12-17(15)24-18(25-19)13-4-3-8-22-10-13/h3-6,8,10-11H,7,9,12H2,1-2H3
• InChIKey: WDAJHTXDCIOREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridine-2-carbonyl)-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(5-chloropyridine-2-carbonyl)-N,N-dimethyl-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(5-chloropyridin-2-yl)carbonyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.854214
• LogD (pH = 7.4): 2.876009
• Log P: 2.8762937
• 摩尔折射率: 119.2663 cm^3
• 极化性: 40.960552 Å^3
• 极化表面积: 75.11 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: 0
• Log P: 1.59
• LOG S: -3.44
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3