3-(4-methyl-1,3-thiazol-5-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide

• ChemBase编号: 695675
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c12n(ncc1CNC(=O)CCc1c(ncs1)C)cccn2
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C14H15N5OS/c1-10-12(21-9-17-10)3-4-13(20)16-7-11-8-18-19-6-2-5-15-14(11)19/h2,5-6,8-9H,3-4,7H2,1H3,(H,16,20)
• InChIKey: USWZPJYESHOADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.690799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7987465
• LogD (pH = 7.4): 0.7990941
• Log P: 0.7990985
• 摩尔折射率: 90.7517 cm^3
• 极化性: 30.13109 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.4
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5