[2-methoxy-5-(6-{[2-(morpholin-4-yl)ethyl]amino}pyridin-3-yl)phenyl]methanol

• ChemBase编号: 523612
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(cc(c2cnc(NCCN3CCOCC3)cc2)ccc1OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)c1ccc(nc1)NCCN1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c1-24-18-4-2-15(12-17(18)14-23)16-3-5-19(21-13-16)20-6-7-22-8-10-25-11-9-22/h2-5,12-13,23H,6-11,14H2,1H3,(H,20,21)
• InChIKey: TWCPHNHPNXNXGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-5-(6-{[2-(morpholin-4-yl)ethyl]amino}pyridin-3-yl)phenyl]methanol
• IUPAC传统名: [2-methoxy-5-(6-{[2-(morpholin-4-yl)ethyl]amino}pyridin-3-yl)phenyl]methanol
• 别名: (2-methoxy-5-{6-[(2-morpholin-4-ylethyl)amino]pyridin-3-yl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.644784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19913465
• LogD (pH = 7.4): 1.2895939
• Log P: 1.3451575
• 摩尔折射率: 99.9173 cm^3
• 极化性: 39.02521 Å^3
• 极化表面积: 66.85 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: 1.42
• LOG S: -1.91
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 7