N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 853065
• 分子式: C12H12N6OS
• 平均质量: 288.32828
• 单一同位素质量: 288.07933003
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1nn2c(n1)nccc2)C
• InChI: InChI=1S/C12H12N6OS/c1-8-14-9(7-20-8)6-17(2)11(19)10-15-12-13-4-3-5-18(12)16-10/h3-5,7H,6H2,1-2H3
• InChIKey: OCIXOWFEEHUOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0134052
• LogD (pH = 7.4): 1.0143832
• Log P: 1.0143957
• 摩尔折射率: 85.8771 cm^3
• 极化性: 27.288052 Å^3
• 极化表面积: 76.28 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: 6
• 质子供体: 0
• Log P: -0.32
• LOG S: -1.63
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3