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

• ChemBase编号: 852453
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCC(CC1)CC)N1CCOCC1
• Canonical SMILES: CCC1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H30N4O3/c1-4-14-5-7-23(8-6-14)18-20-13-15(19(2,3)17(24)25)16(21-18)22-9-11-26-12-10-22/h13-14H,4-12H2,1-3H3,(H,24,25)
• InChIKey: PQMIAWBNFXKUJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.832511
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.95172
• LogD (pH = 7.4): 1.195665
• Log P: 1.9810039
• 摩尔折射率: 102.5882 cm^3
• 极化性: 38.20989 Å^3
• 极化表面积: 78.79 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: 3.02
• LOG S: -4.03
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5