2-amino-4-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 741561
• 分子式: C12H12N6OS
• 平均质量: 288.32828
• 单一同位素质量: 288.07933003
• SMILES: c1(c(nc(s1)N)C)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: Nc1nc(c(s1)C(=O)NCc1cnn2c1nccc2)C
• InChI: InChI=1S/C12H12N6OS/c1-7-9(20-12(13)17-7)11(19)15-5-8-6-16-18-4-2-3-14-10(8)18/h2-4,6H,5H2,1H3,(H2,13,17)(H,15,19)
• InChIKey: XCDUHNDVBSTHCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.21265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22722462
• LogD (pH = 7.4): 0.22965735
• Log P: 0.22968853
• 摩尔折射率: 86.119 cm^3
• 极化性: 27.439499 Å^3
• 极化表面积: 98.2 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: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.32
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 3