N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 858540
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc3n(c1)CCS3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H17N7OS/c1-9(2)12-5-11(20-14-17-8-18-22(12)14)13(23)16-6-10-7-21-3-4-24-15(21)19-10/h5,7-9H,3-4,6H2,1-2H3,(H,16,23)
• InChIKey: LHOYNISHGFEZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.73406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5101464
• LogD (pH = 7.4): 1.5516264
• Log P: 1.5521836
• 摩尔折射率: 103.7616 cm^3
• 极化性: 34.059135 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.9
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4