2-methyl-2-(2-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid

• ChemBase编号: 665782
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCCc1n(ncc1)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCCc1ccnn1C)(C)C
• InChI: InChI=1S/C18H26N6O3/c1-18(2,16(25)26)14-12-20-17(19-6-4-13-5-7-21-23(13)3)22-15(14)24-8-10-27-11-9-24/h5,7,12H,4,6,8-11H2,1-3H3,(H,25,26)(H,19,20,22)
• InChIKey: DVJPLCYHJWHGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(2-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 2-methyl-2-(2-{[2-(2-methylpyrazol-3-yl)ethyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)propanoic acid
• 别名: 2-methyl-2-(2-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-4-morpholin-4-ylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8122387
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.13889867
• LogD (pH = 7.4): -0.7595802
• Log P: -0.11684193
• 摩尔折射率: 115.3207 cm^3
• 极化性: 37.85834 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.4
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 7