(5-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 376314
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1cnc(nc1)SCCCC
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCc2c(C1)c(CO)nn2CC
• InChI: InChI=1S/C18H27N5OS/c1-3-5-8-25-18-19-9-14(10-20-18)11-22-7-6-17-15(12-22)16(13-24)21-23(17)4-2/h9-10,24H,3-8,11-13H2,1-2H3
• InChIKey: YPEJHNHLAKXKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (5-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (5-{[2-(butylthio)pyrimidin-5-yl]methyl}-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.012167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.561892
• LogD (pH = 7.4): 2.0606112
• Log P: 2.072708
• 摩尔折射率: 115.7485 cm^3
• 极化性: 39.521465 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.98
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 8