2-amino-4-ethyl-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 623396
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(C(=O)N(Cc2n(cnn2)C(C)C)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(Cc1nncn1C(C)C)C)N
• InChI: InChI=1S/C13H20N6OS/c1-5-9-11(21-13(14)16-9)12(20)18(4)6-10-17-15-7-19(10)8(2)3/h7-8H,5-6H2,1-4H3,(H2,14,16)
• InChIKey: GTLWOKQIRKUBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.806757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4633659
• LogD (pH = 7.4): 0.4654508
• Log P: 0.46547744
• 摩尔折射率: 84.4891 cm^3
• 极化性: 30.42941 Å^3
• 极化表面积: 89.93 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: -0.22
• LOG S: -2.57
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5