N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 505935
• 分子式: C23H22ClN5O2S
• 平均质量: 467.97108
• 单一同位素质量: 467.11827365
• SMILES: c1(c(C(=O)NCCc2nc3c([nH]2)ccc(c3)Cl)ccc(n1)c1cscc1)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1ccc(nc1N1CCOCC1)c1cscc1
• InChI: InChI=1S/C23H22ClN5O2S/c24-16-1-3-19-20(13-16)27-21(26-19)5-7-25-23(30)17-2-4-18(15-6-12-32-14-15)28-22(17)29-8-10-31-11-9-29/h1-4,6,12-14H,5,7-11H2,(H,25,30)(H,26,27)
• InChIKey: DXDNTFPXYNHSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-(4-morpholinyl)-6-(3-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.7033825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8759184
• LogD (pH = 7.4): 4.049705
• Log P: 4.0523634
• 摩尔折射率: 125.9171 cm^3
• 极化性: 49.79921 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 4.95
• LOG S: -7.4
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6