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

• ChemBase编号: 445670
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(n[nH]c2CCN(c2c3c(nc(n2)COC)n(nc3)C)C1)C1CCC1
• Canonical SMILES: COCc1nc(N2CCc3c(C2)c(n[nH]3)C2CCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7O/c1-24-17-12(8-19-24)18(21-15(20-17)10-26-2)25-7-6-14-13(9-25)16(23-22-14)11-4-3-5-11/h8,11H,3-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: YSVPSLUPJBHYSC-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-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.690214
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0201383
• LogD (pH = 7.4): 2.0212584
• Log P: 2.0212727
• 摩尔折射率: 111.9151 cm^3
• 极化性: 37.152924 Å^3
• 极化表面积: 84.75 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: 0.57
• LOG S: -2.26
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 4