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

• ChemBase编号: 564194
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H26N4OS/c25-20(18-14-21-19(26-18)15-23-8-1-2-9-23)22-13-16-6-5-7-17(12-16)24-10-3-4-11-24/h5-7,12,14H,1-4,8-11,13,15H2,(H,22,25)
• InChIKey: BVHCEZHIILUMIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3461303
• LogD (pH = 7.4): 2.4424253
• Log P: 2.4974694
• 摩尔折射率: 107.0185 cm^3
• 极化性: 40.17116 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.22
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6