N-[3-(morpholin-4-yl)propyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 753015
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(c(C(=O)NCCCN2CCOCC2)ccc(n1)c1cscc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCCC1)c1cscc1)NCCCN1CCOCC1
• InChI: InChI=1S/C21H28N4O2S/c26-21(22-7-3-8-24-11-13-27-14-12-24)18-4-5-19(17-6-15-28-16-17)23-20(18)25-9-1-2-10-25/h4-6,15-16H,1-3,7-14H2,(H,22,26)
• InChIKey: ALYXRLVWGARBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-morpholinyl)propyl]-2-(1-pyrrolidinyl)-6-(3-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.282847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1103051
• LogD (pH = 7.4): 2.4752164
• Log P: 2.61181
• 摩尔折射率: 113.9883 cm^3
• 极化性: 44.027943 Å^3
• 极化表面积: 57.7 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: 4.24
• LOG S: -4.63
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7