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

• ChemBase编号: 385133
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(c1cnc(cc1)N)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C17H21N5O2/c18-16-5-4-13(11-20-16)17(23)21-12-15(14-3-1-2-6-19-14)22-7-9-24-10-8-22/h1-6,11,15H,7-10,12H2,(H2,18,20)(H,21,23)
• InChIKey: IRQAVPSCYCBSGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.642085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06507716
• LogD (pH = 7.4): 0.19178455
• Log P: 0.19579427
• 摩尔折射率: 91.6625 cm^3
• 极化性: 34.646217 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -1.11
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5