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

• ChemBase编号: 691344
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(C(=O)NC)ccc1OC)c1cnc(NCCN2CCOCC2)cc1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)c1ccc(nc1)NCCN1CCOCC1)OC
• InChI: InChI=1S/C20H26N4O3/c1-21-20(25)15-3-5-18(26-2)17(13-15)16-4-6-19(23-14-16)22-7-8-24-9-11-27-12-10-24/h3-6,13-14H,7-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: VYNXDYNGVLBQFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.165815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.087613136
• LogD (pH = 7.4): 1.1349066
• Log P: 1.1868236
• 摩尔折射率: 107.0765 cm^3
• 极化性: 41.24337 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 7