4-methyl-2-(propan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 781380
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H17N5OS/c1-9(2)15-19-10(3)12(22-15)14(21)17-7-11-8-18-20-6-4-5-16-13(11)20/h4-6,8-9H,7H2,1-3H3,(H,17,21)
• InChIKey: ZAAFWITUDDWCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.66373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7408752
• LogD (pH = 7.4): 1.7409501
• Log P: 1.7409513
• 摩尔折射率: 95.5874 cm^3
• 极化性: 31.694225 Å^3
• 极化表面积: 72.18 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: 1.26
• LOG S: -2.58
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4