4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 790833
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12c(n[nH]c2CCN(c2c3c(nc(n2)CC)n(nc3)C)C1)C1CCC1
• Canonical SMILES: CCc1nc(N2CCc3c(C2)c(n[nH]3)C2CCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7/c1-3-15-20-17-12(9-19-24(17)2)18(21-15)25-8-7-14-13(10-25)16(23-22-14)11-5-4-6-11/h9,11H,3-8,10H2,1-2H3,(H,22,23)
• InChIKey: BBNJOJVAIMSOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidine
• 别名: 4-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.690214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8985653
• LogD (pH = 7.4): 2.8997967
• Log P: 2.8998125
• 摩尔折射率: 110.0886 cm^3
• 极化性: 36.36967 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.74
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3