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

• ChemBase编号: 602969
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)NC(c1ncccc1C)CC
• Canonical SMILES: CCC(c1ncccc1C)Nc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C21H24N6/c1-3-17(19-14(2)5-4-9-24-19)25-21-16-8-12-23-13-18(16)26-20(27-21)15-6-10-22-11-7-15/h4-7,9-11,17,23H,3,8,12-13H2,1-2H3,(H,25,26,27)
• InChIKey: IQSAZWRYXIAZAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.0
• LOG S: -0.37
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 118.5118 cm^3
• 极化性: 41.291473 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.08586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6674087
• LogD (pH = 7.4): 2.4342246
• Log P: 3.2310019