2-{2-[(2,3-dihydroxypropyl)(methyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 594602
• 分子式: C16H26N4O5
• 平均质量: 354.40144
• 单一同位素质量: 354.19031995
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(CC(O)CO)C)N1CCOCC1
• Canonical SMILES: OCC(CN(c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C)O
• InChI: InChI=1S/C16H26N4O5/c1-16(2,14(23)24)12-8-17-15(19(3)9-11(22)10-21)18-13(12)20-4-6-25-7-5-20/h8,11,21-22H,4-7,9-10H2,1-3H3,(H,23,24)
• InChIKey: PTCGBTYXWZBDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,3-dihydroxypropyl)(methyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[(2,3-dihydroxypropyl)(methyl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• 别名: 2-{2-[(2,3-dihydroxypropyl)(methyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.689545
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.9622609
• LogD (pH = 7.4): -1.7108141
• Log P: -0.9353817
• 摩尔折射率: 93.5514 cm^3
• 极化性: 34.756893 Å^3
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.25
• LOG S: -1.18
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 7