5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 407869
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nc(nc2)c2sccc2)O)C1)C1CCC1
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C19H19N5O2S/c25-18-12(9-20-17(21-18)15-5-2-8-27-15)19(26)24-7-6-14-13(10-24)16(23-22-14)11-3-1-4-11/h2,5,8-9,11H,1,3-4,6-7,10H2,(H,22,23)(H,20,21,25)
• InChIKey: ZXSDRBUAAYQTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.663363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.358445
• LogD (pH = 7.4): 3.358644
• Log P: 3.3588798
• 摩尔折射率: 114.3787 cm^3
• 极化性: 38.724106 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.28
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3