(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 626345
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c12c(cnn1cccn2)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C17H20N4OS/c22-16(15-3-1-10-23-15)13-4-8-20(9-5-13)12-14-11-19-21-7-2-6-18-17(14)21/h1-3,6-7,10-11,13,16,22H,4-5,8-9,12H2
• InChIKey: OXDXZGJULXEABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: [1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0557324
• LogD (pH = 7.4): 1.6321579
• Log P: 2.0701513
• 摩尔折射率: 102.0313 cm^3
• 极化性: 34.939857 Å^3
• 极化表面积: 53.66 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: 1.82
• LOG S: -2.14
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 4