2-{2-[(1-cyclopentylethyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 591298
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC(C1CCCC1)C)N1CCOCC1
• Canonical SMILES: CC(C1CCCC1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(14-6-4-5-7-14)21-18-20-12-15(19(2,3)17(24)25)16(22-18)23-8-10-26-11-9-23/h12-14H,4-11H2,1-3H3,(H,24,25)(H,20,21,22)
• InChIKey: XQOHAKYSIUJRJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7409375
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8123555
• LogD (pH = 7.4): 1.1705861
• Log P: 1.8350191
• 摩尔折射率: 102.6246 cm^3
• 极化性: 38.21024 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: 1.72
• LOG S: -2.92
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6