N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 564880
• 分子式: C15H20N4OS3
• 平均质量: 368.5405
• 单一同位素质量: 368.07992428
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C15H20N4OS3/c1-21-10-14-18-11(9-22-14)6-17-15(20)12-7-16-13(23-12)8-19-4-2-3-5-19/h7,9H,2-6,8,10H2,1H3,(H,17,20)
• InChIKey: URUXOMZSWBNJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.264792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40288517
• LogD (pH = 7.4): 1.4068391
• Log P: 1.4605322
• 摩尔折射率: 96.656 cm^3
• 极化性: 36.973846 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7