(1-methyl-5-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 782796
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(n(nc1CO)C)CCN(c1c3c(nc(n1)CCC)n(nc3)C)C2
• Canonical SMILES: CCCc1nc(N2CCc3c(C2)c(CO)nn3C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H23N7O/c1-4-5-15-19-16-11(8-18-23(16)3)17(20-15)24-7-6-14-12(9-24)13(10-25)21-22(14)2/h8,25H,4-7,9-10H2,1-3H3
• InChIKey: ALZOOTJKTOPDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-methyl-5-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: [1-methyl-5-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.012318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4176066
• LogD (pH = 7.4): 1.4177512
• Log P: 1.4177531
• 摩尔折射率: 119.6076 cm^3
• 极化性: 35.887672 Å^3
• 极化表面积: 84.89 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: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4