2-{2-[(2,2-difluoroethyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 560994
• 分子式: C14H20F2N4O3
• 平均质量: 330.3304064
• 单一同位素质量: 330.15034696
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCC(F)F)N1CCOCC1
• Canonical SMILES: FC(CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)F
• InChI: InChI=1S/C14H20F2N4O3/c1-14(2,12(21)22)9-7-17-13(18-8-10(15)16)19-11(9)20-3-5-23-6-4-20/h7,10H,3-6,8H2,1-2H3,(H,21,22)(H,17,18,19)
• InChIKey: QKFWDWLCHKYZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,2-difluoroethyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[(2,2-difluoroethyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• 别名: 2-{2-[(2,2-difluoroethyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 4.0508127
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.21865337
• LogD (pH = 7.4): -0.4433056
• Log P: 0.24761117
• 摩尔折射率: 81.6222 cm^3
• 极化性: 29.391996 Å^3
• 极化表面积: 87.58 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: 2
• Log P: -0.12
• LOG S: -1.11
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6