N,4-dimethyl-2-(methylamino)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 785164
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 324.10785328
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C14H20N4OS2/c1-8(2)12-17-10(7-20-12)6-18(5)13(19)11-9(3)16-14(15-4)21-11/h7-8H,6H2,1-5H3,(H,15,16)
• InChIKey: BCRBKYUSRMLDBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.839029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1814106
• LogD (pH = 7.4): 2.1821835
• Log P: 2.1821933
• 摩尔折射率: 87.1218 cm^3
• 极化性: 32.253098 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.24
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5