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

• ChemBase编号: 471413
• 分子式: C17H23N5OS2
• 平均质量: 377.52742
• 单一同位素质量: 377.13440238
• SMILES: c1(nc(cs1)CNC(=O)c1sc(nc1)CN1CCCC1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H23N5OS2/c23-16(14-10-18-15(25-14)11-21-5-1-2-6-21)19-9-13-12-24-17(20-13)22-7-3-4-8-22/h10,12H,1-9,11H2,(H,19,23)
• InChIKey: WBNDPAHVFFXQIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.276576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86400944
• LogD (pH = 7.4): 1.8682871
• Log P: 1.9219842
• 摩尔折射率: 101.178 cm^3
• 极化性: 38.00423 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.84
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6