N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase编号: 723748
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Nc1sc(nn1)C)C2
• Canonical SMILES: Cc1nnc(s1)NC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C15H15N5OS/c1-9-18-19-14(22-9)17-15(21)20-7-6-11-10-4-2-3-5-12(10)16-13(11)8-20/h2-5,16H,6-8H2,1H3,(H,17,19,21)
• InChIKey: APTBCYRHDMYCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC传统名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.294759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6902404
• LogD (pH = 7.4): 1.6897229
• Log P: 1.6902484
• 摩尔折射率: 87.5225 cm^3
• 极化性: 32.779564 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.83
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 1