N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-2-(pyrrolidin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 566133
• 分子式: C24H32N4O2S
• 平均质量: 440.60148
• 单一同位素质量: 440.22459728
• SMILES: c1(c(C(=O)NCC2(N3CCOCC3)CCCC2)ccc(n1)c1sccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCCC1)c1cccs1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H32N4O2S/c29-23(25-18-24(9-1-2-10-24)28-13-15-30-16-14-28)19-7-8-20(21-6-5-17-31-21)26-22(19)27-11-3-4-12-27/h5-8,17H,1-4,9-16,18H2,(H,25,29)
• InChIKey: RQLDLNDLHYBUAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3880231
• LogD (pH = 7.4): 3.7018235
• Log P: 3.827027
• 摩尔折射率: 125.2098 cm^3
• 极化性: 48.83096 Å^3
• 极化表面积: 57.7 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: 5.62
• LOG S: -5.56
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6