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

• ChemBase编号: 605921
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(nc2c1CCNC2)c1cnccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C21H27N7/c1-4-10-28-15(3)18(14(2)27-28)12-24-21-17-7-9-23-13-19(17)25-20(26-21)16-6-5-8-22-11-16/h5-6,8,11,23H,4,7,9-10,12-13H2,1-3H3,(H,24,25,26)
• InChIKey: PVCIZKWHUYQNDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.75892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22687285
• LogD (pH = 7.4): 1.5384955
• Log P: 2.3311195
• 摩尔折射率: 135.049 cm^3
• 极化性: 42.50698 Å^3
• 极化表面积: 80.55 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: 1.27
• LOG S: -2.03
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6