N-[(2-amino-1,3-thiazol-4-yl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 825929
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C15H16N4OS/c1-8-3-4-12-11(5-8)9(2)13(19-12)14(20)17-6-10-7-21-15(16)18-10/h3-5,7,19H,6H2,1-2H3,(H2,16,18)(H,17,20)
• InChIKey: NYNIMXRGPVSHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.777244
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.382097
• LogD (pH = 7.4): 2.4128227
• Log P: 2.41323
• 摩尔折射率: 84.552 cm^3
• 极化性: 32.23397 Å^3
• 极化表面积: 83.8 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: 2
• 质子供体: 3
• Log P: 2.16
• LOG S: -4.21
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3