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

• ChemBase编号: 665230
• 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)NCC1CCCCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCC1CCCCC1)(C)C
• InChI: InChI=1S/C19H30N4O3/c1-19(2,17(24)25)15-13-21-18(20-12-14-6-4-3-5-7-14)22-16(15)23-8-10-26-11-9-23/h13-14H,3-12H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: ZEAVDDWKQLXROV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6736555
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.83679
• LogD (pH = 7.4): 1.2177857
• Log P: 1.8575206
• 摩尔折射率: 102.8068 cm^3
• 极化性: 38.210308 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: 1.93
• LOG S: -3.1
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6