2-[2-(azepan-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 511912
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCCCCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N1CCCCCC1)(C)C
• InChI: InChI=1S/C18H28N4O3/c1-18(2,16(23)24)14-13-19-17(22-7-5-3-4-6-8-22)20-15(14)21-9-11-25-12-10-21/h13H,3-12H2,1-2H3,(H,23,24)
• InChIKey: UKRRSNWCRUOKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(azepan-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(azepan-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-(2-azepan-1-yl-4-morpholin-4-ylpyrimidin-5-yl)-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.8007603
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6618212
• LogD (pH = 7.4): 0.9063464
• Log P: 1.6906159
• 摩尔折射率: 98.0396 cm^3
• 极化性: 36.375515 Å^3
• 极化表面积: 78.79 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: 2.57
• LOG S: -3.54
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4