methyl 6-({[2-(morpholin-4-yl)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate

• ChemBase编号: 489490
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(N2CCOCC2)c(CNc2ncc(C(=O)OC)cc2)cccn1
• Canonical SMILES: COC(=O)c1ccc(nc1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H20N4O3/c1-23-17(22)14-4-5-15(20-12-14)19-11-13-3-2-6-18-16(13)21-7-9-24-10-8-21/h2-6,12H,7-11H2,1H3,(H,19,20)
• InChIKey: DSXKBGBTQCMLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[2-(morpholin-4-yl)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-({[2-(morpholin-4-yl)pyridin-3-yl]methyl}amino)pyridine-3-carboxylate
• 别名: methyl 6-({[2-(4-morpholinyl)-3-pyridinyl]methyl}amino)nicotinate

理论计算性质

JChem

• Acid pKa: 18.270103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0939467
• LogD (pH = 7.4): 1.7943124
• Log P: 1.8170877
• 摩尔折射率: 92.706 cm^3
• 极化性: 34.01873 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.19
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5