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

• ChemBase编号: 474626
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)N[C@@H]1[C@@H](O)CCCC1)N1CCOCC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-18(2,16(24)25)12-11-19-17(20-13-5-3-4-6-14(13)23)21-15(12)22-7-9-26-10-8-22/h11,13-14,23H,3-10H2,1-2H3,(H,24,25)(H,19,20,21)/t13-,14-/m0/s1
• InChIKey: LYELXOVMYLZOKJ-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.620815
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.4440378
• LogD (pH = 7.4): -0.21476331
• Log P: 0.46563134
• 摩尔折射率: 99.4375 cm^3
• 极化性: 37.032566 Å^3
• 极化表面积: 107.81 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: 6
• 质子供体: 3
• Log P: -0.17
• LOG S: -1.32
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 5