N4-[1-(3-methylpyridin-2-yl)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 673204
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(nc(nc2c1CCNC2)N)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nc(N)nc2c1CCNC2
• InChI: InChI=1S/C16H22N6/c1-10-4-3-6-19-13(10)8-11(2)20-15-12-5-7-18-9-14(12)21-16(17)22-15/h3-4,6,11,18H,5,7-9H2,1-2H3,(H3,17,20,21,22)
• InChIKey: HEPGWLCTEOLMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(3-methylpyridin-2-yl)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(3-methylpyridin-2-yl)propan-2-yl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.340511
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4192506
• LogD (pH = 7.4): 0.7737895
• Log P: 1.4018221
• 摩尔折射率: 90.0043 cm^3
• 极化性: 32.96192 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -0.14
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4