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

• ChemBase编号: 435996
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H20N6OS/c25-18(15-11-21-16(26-15)12-23-7-1-2-8-23)22-10-14-4-3-5-20-17(14)24-9-6-19-13-24/h3-6,9,11,13H,1-2,7-8,10,12H2,(H,22,25)
• InChIKey: JGVLUANNBDENOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.377462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38535187
• LogD (pH = 7.4): 1.0459762
• Log P: 1.1235778
• 摩尔折射率: 111.1539 cm^3
• 极化性: 37.939075 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6