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

• ChemBase编号: 328625
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C21H24N6/c1-14-5-3-9-24-18(14)11-15(2)25-21-17-7-10-23-13-19(17)26-20(27-21)16-6-4-8-22-12-16/h3-6,8-9,12,15,23H,7,10-11,13H2,1-2H3,(H,25,26,27)
• InChIKey: DRJAKSHVGGNTSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.301247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22356024
• LogD (pH = 7.4): 2.0099835
• Log P: 2.814572
• 摩尔折射率: 118.6121 cm^3
• 极化性: 41.21766 Å^3
• 极化表面积: 75.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -0.56
• 极化表面积: 75.62 Å^2