N,N-dimethyl-2-(6-{[2-(morpholin-4-yl)ethyl]amino}pyridin-3-yl)benzamide

• ChemBase编号: 731450
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1c(c2cnc(NCCN3CCOCC3)cc2)cccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1ccc(nc1)NCCN1CCOCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-23(2)20(25)18-6-4-3-5-17(18)16-7-8-19(22-15-16)21-9-10-24-11-13-26-14-12-24/h3-8,15H,9-14H2,1-2H3,(H,21,22)
• InChIKey: IYIRJULIYNNESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(6-{[2-(morpholin-4-yl)ethyl]amino}pyridin-3-yl)benzamide
• IUPAC传统名: N,N-dimethyl-2-(6-{[2-(morpholin-4-yl)ethyl]amino}pyridin-3-yl)benzamide
• 别名: N,N-dimethyl-2-{6-[(2-morpholin-4-ylethyl)amino]pyridin-3-yl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45693168
• LogD (pH = 7.4): 1.5154927
• Log P: 1.5681709
• 摩尔折射率: 105.51 cm^3
• 极化性: 40.57791 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: 0.7
• LOG S: -2.38
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6