N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 426026
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)NCCC2OCCN(C2)CC)c(nccc1)NC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1cccnc1NC
• InChI: InChI=1S/C15H24N4O2/c1-3-19-9-10-21-12(11-19)6-8-18-15(20)13-5-4-7-17-14(13)16-2/h4-5,7,12H,3,6,8-11H2,1-2H3,(H,16,17)(H,18,20)
• InChIKey: RTSPYQJTXHPLSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.262012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3563153
• LogD (pH = 7.4): 0.4848802
• Log P: 0.82380426
• 摩尔折射率: 84.7613 cm^3
• 极化性: 31.477592 Å^3
• 极化表面积: 66.49 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: 1.87
• LOG S: -2.93
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6