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

• ChemBase编号: 774572
• 分子式: C17H18F2N4O2
• 平均质量: 348.3472264
• 单一同位素质量: 348.13978228
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)Cc1c(cc(cc1)F)F
• Canonical SMILES: O=C(Cc1ccc(cc1F)F)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H18F2N4O2/c18-13-2-1-12(15(19)8-13)7-17(24)20-10-14-9-16(22-11-21-14)23-3-5-25-6-4-23/h1-2,8-9,11H,3-7,10H2,(H,20,24)
• InChIKey: IPGNRDIXLHYFOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.186631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6545845
• LogD (pH = 7.4): 1.6792367
• Log P: 1.679567
• 摩尔折射率: 89.0886 cm^3
• 极化性: 32.787773 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.96
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5