N,N,4-trimethyl-2-[5-(pyrrolidin-2-yl)thiophene-2-amido]-1,3-thiazole-5-carboxamide

• ChemBase编号: 560846
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: c1(sc(nc1C)NC(=O)c1sc(cc1)C1NCCC1)C(=O)N(C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1sc(c(n1)C)C(=O)N(C)C
• InChI: InChI=1S/C16H20N4O2S2/c1-9-13(15(22)20(2)3)24-16(18-9)19-14(21)12-7-6-11(23-12)10-5-4-8-17-10/h6-7,10,17H,4-5,8H2,1-3H3,(H,18,19,21)
• InChIKey: TZLVFADIEHFGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-2-[5-(pyrrolidin-2-yl)thiophene-2-amido]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,N,4-trimethyl-2-[5-(pyrrolidin-2-yl)thiophene-2-amido]-1,3-thiazole-5-carboxamide
• 别名: N,N,4-trimethyl-2-({[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}amino)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.282061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1121085
• LogD (pH = 7.4): 0.08069078
• Log P: 1.7165908
• 摩尔折射率: 96.6538 cm^3
• 极化性: 35.937897 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.49
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4