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

• ChemBase编号: 372007
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)NC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N6O2/c1-13(2)24-21-22-8-14(9-23-21)10-27-6-5-17-16(11-27)20(26-25-17)15-3-4-18-19(7-15)29-12-28-18/h3-4,7-9,13H,5-6,10-12H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: QNOJZNJQBZJXRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362513
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3605757
• LogD (pH = 7.4): 1.9896712
• Log P: 2.3322337
• 摩尔折射率: 112.7008 cm^3
• 极化性: 43.090446 Å^3
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.97
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 5