N-[3-methyl-1-(pyridin-3-yl)butyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 440745
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)NC(c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1cccnc1)Nc1nc(nc2c1CCNC2)c1ccccn1)C
• InChI: InChI=1S/C22H26N6/c1-15(2)12-19(16-6-5-9-23-13-16)26-21-17-8-11-24-14-20(17)27-22(28-21)18-7-3-4-10-25-18/h3-7,9-10,13,15,19,24H,8,11-12,14H2,1-2H3,(H,26,27,28)
• InChIKey: MTQOPJZYHAPGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-3-yl)butyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-methyl-1-(pyridin-3-yl)butyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(3-methyl-1-pyridin-3-ylbutyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.829466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.97358835
• LogD (pH = 7.4): 2.7967563
• Log P: 3.5733664
• 摩尔折射率: 122.6953 cm^3
• 极化性: 43.222267 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -0.99
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6