2,6-dimethoxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 649744
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c1-25-17-6-5-15(19(22-17)26-2)18(24)21-13-16(14-4-3-7-20-12-14)23-8-10-27-11-9-23/h3-7,12,16H,8-11,13H2,1-2H3,(H,21,24)
• InChIKey: CQUSKIOFYALZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.307378
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8592441
• LogD (pH = 7.4): 1.0667685
• Log P: 1.0701741
• 摩尔折射率: 100.6491 cm^3
• 极化性: 38.573994 Å^3
• 极化表面积: 85.81 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: 7
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.93
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7