4-{[(2-methylphenyl)methyl]amino}-N-[2-(morpholin-4-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 726976
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1cc(NCc2c(C)cccc2)ccn1)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nccc(c1)NCc1ccccc1C)NCCN1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-16-4-2-3-5-17(16)15-23-18-6-7-21-19(14-18)20(25)22-8-9-24-10-12-26-13-11-24/h2-7,14H,8-13,15H2,1H3,(H,21,23)(H,22,25)
• InChIKey: HZZBLIAZSBSQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-methylphenyl)methyl]amino}-N-[2-(morpholin-4-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-{[(2-methylphenyl)methyl]amino}-N-[2-(morpholin-4-yl)ethyl]pyridine-2-carboxamide
• 别名: 4-[(2-methylbenzyl)amino]-N-[2-(4-morpholinyl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.58261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1375198
• LogD (pH = 7.4): 1.7124108
• Log P: 1.7265568
• 摩尔折射率: 104.4454 cm^3
• 极化性: 39.140125 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7