2-[2-(3-ethyl-4-methylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 567981
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(N(CC1)C)CC)N1CCOCC1
• Canonical SMILES: CCC1CN(CCN1C)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H31N5O3/c1-5-14-13-24(7-6-22(14)4)18-20-12-15(19(2,3)17(25)26)16(21-18)23-8-10-27-11-9-23/h12,14H,5-11,13H2,1-4H3,(H,25,26)
• InChIKey: PPVZOUNASLCGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• IUPAC传统名: 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid
• 别名: 2-[2-(3-ethyl-4-methylpiperazin-1-yl)-4-morpholin-4-ylpyrimidin-5-yl]-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.4515417
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.0968625
• LogD (pH = 7.4): 0.049425438
• Log P: 0.10778515
• 摩尔折射率: 106.2895 cm^3
• 极化性: 39.73919 Å^3
• 极化表面积: 82.03 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: 1
• Log P: 1.91
• LOG S: -5.65
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5