5-{[3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 759401
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)NCCC)c1c(C)cccc1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)c1ccccc1C
• InChI: InChI=1S/C21H26N6/c1-3-9-22-21-23-11-16(12-24-21)13-27-10-8-19-18(14-27)20(26-25-19)17-7-5-4-6-15(17)2/h4-7,11-12H,3,8-10,13-14H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: IJXWUUHHINMXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[3-(2-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[3-(2-methylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.390608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3796113
• LogD (pH = 7.4): 2.998649
• Log P: 3.3283691
• 摩尔折射率: 112.0803 cm^3
• 极化性: 42.42452 Å^3
• 极化表面积: 69.73 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: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -3.92
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6