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

• ChemBase编号: 687092
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)N[C@H](C1CCCCC1)C)N1CCOCC1
• Canonical SMILES: C[C@@H](C1CCCCC1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C20H32N4O3/c1-14(15-7-5-4-6-8-15)22-19-21-13-16(20(2,3)18(25)26)17(23-19)24-9-11-27-12-10-24/h13-15H,4-12H2,1-3H3,(H,25,26)(H,21,22,23)/t14-/m0/s1
• InChIKey: IXXZFFAVDVLZTH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1S)-1-cyclohexylethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC传统名: 2-(2-{[(1S)-1-cyclohexylethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• 别名: 2-(2-{[(1S)-1-cyclohexylethyl]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): 2.2569242
• LogD (pH = 7.4): 1.6151547
• Log P: 2.2795877
• 摩尔折射率: 107.2256 cm^3
• 极化性: 40.04561 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: 2.28
• LOG S: -3.5
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6