2-methoxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 315193
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H19N5O3/c1-23-15-8-12(2-3-17-15)16(22)18-10-13-9-14(20-11-19-13)21-4-6-24-7-5-21/h2-3,8-9,11H,4-7,10H2,1H3,(H,18,22)
• InChIKey: USBHDSXDZFYXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyridine-4-carboxamide
• 别名: 2-methoxy-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.620891
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6081194
• LogD (pH = 7.4): 0.6327874
• Log P: 0.6331116
• 摩尔折射率: 89.2242 cm^3
• 极化性: 32.9569 Å^3
• 极化表面积: 89.47 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: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.4
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 5