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

• ChemBase编号: 498128
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCC1(O)CCCCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCC1(O)CCCCC1)(C)C
• InChI: InChI=1S/C19H30N4O4/c1-18(2,16(24)25)14-12-20-17(21-13-19(26)6-4-3-5-7-19)22-15(14)23-8-10-27-11-9-23/h12,26H,3-11,13H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: IYUMEXDMYXMEGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5519426
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.74999404
• LogD (pH = 7.4): 0.11397961
• Log P: 0.7697356
• 摩尔折射率: 104.2579 cm^3
• 极化性: 38.863533 Å^3
• 极化表面积: 107.81 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: 6
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.91
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 6