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

• ChemBase编号: 591463
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(n[nH]c2CCN(c2c3c(nc(n2)CCC)n(nc3)C)C1)C1CCC1
• Canonical SMILES: CCCc1nc(N2CCc3c(C2)c(n[nH]3)C2CCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7/c1-3-5-16-21-18-13(10-20-25(18)2)19(22-16)26-9-8-15-14(11-26)17(24-23-15)12-6-4-7-12/h10,12H,3-9,11H2,1-2H3,(H,23,24)
• InChIKey: QTTFRZMFUOLUBY-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}-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-methyl-6-propylpyrazolo[3,4-d]pyrimidine
• 别名: 4-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-methyl-6-propyl-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): 3.3188133
• LogD (pH = 7.4): 3.320036
• Log P: 3.3200517
• 摩尔折射率: 114.6896 cm^3
• 极化性: 38.209312 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.34
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4