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

• ChemBase编号: 625226
• 分子式: C15H16ClN5O2
• 平均质量: 333.77284
• 单一同位素质量: 333.09925246
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C15H16ClN5O2/c16-13-7-11(1-2-17-13)15(22)18-9-12-8-14(20-10-19-12)21-3-5-23-6-4-21/h1-2,7-8,10H,3-6,9H2,(H,18,22)
• InChIKey: NCISVQGGGCZWPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.62112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9955818
• LogD (pH = 7.4): 1.0202234
• Log P: 1.0205472
• 摩尔折射率: 88.3136 cm^3
• 极化性: 32.392345 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.94
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4