N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 529659
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H19N5O2/c22-16(8-13-2-1-3-17-10-13)18-11-14-9-15(20-12-19-14)21-4-6-23-7-5-21/h1-3,9-10,12H,4-8,11H2,(H,18,22)
• InChIKey: BGVFAZGDDVAKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.605915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0704662
• LogD (pH = 7.4): 0.17501965
• Log P: 0.17649071
• 摩尔折射率: 86.4989 cm^3
• 极化性: 32.450882 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: -1.74
• LOG S: -0.01
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5