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

• ChemBase编号: 329723
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C14H15N5OS/c1-19-10-5-3-2-4-9(10)8-11(19)13(20)16-7-6-12-17-18-14(15)21-12/h2-5,8H,6-7H2,1H3,(H2,15,18)(H,16,20)
• InChIKey: RQLWDVPLUAGMMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9550199
• LogD (pH = 7.4): 0.9550237
• Log P: 0.9550238
• 摩尔折射率: 84.0377 cm^3
• 极化性: 31.460154 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.03
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4