2-methyl-2-[4-(morpholin-4-yl)-2-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidin-5-yl]propanoic acid

• ChemBase编号: 534840
• 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]1CC[C@H](CC1)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H28N4O4/c1-18(2,16(24)25)14-11-19-17(20-12-3-5-13(23)6-4-12)21-15(14)22-7-9-26-10-8-22/h11-13,23H,3-10H2,1-2H3,(H,24,25)(H,19,20,21)/t12-,13-
• InChIKey: UVAXIZRYCUCNPK-JOCQHMNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7409372
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.13861798
• LogD (pH = 7.4): -0.5031658
• Log P: 0.16128209
• 摩尔折射率: 99.7455 cm^3
• 极化性: 37.03262 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: -0.3
• LOG S: -1.21
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 5