2-[(dimethylamino)methyl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 732349
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C19H24N4OS/c1-11-6-14(18-15(7-11)12(2)13(3)21-18)8-20-19(24)16-10-25-17(22-16)9-23(4)5/h6-7,10,21H,8-9H2,1-5H3,(H,20,24)
• InChIKey: PKBXNJWACULEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.228012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3713791
• LogD (pH = 7.4): 3.1293623
• Log P: 3.1564076
• 摩尔折射率: 103.6704 cm^3
• 极化性: 39.92294 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.12
• LOG S: -4.46
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5