2-{2-[3-(dimethylamino)piperidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 507624
• 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(C)C)CCC1)N1CCOCC1
• Canonical SMILES: CN(C1CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-19(2,17(25)26)15-12-20-18(21-16(15)23-8-10-27-11-9-23)24-7-5-6-14(13-24)22(3)4/h12,14H,5-11,13H2,1-4H3,(H,25,26)
• InChIKey: IXQNRYJXZKPPFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.21
• LOG S: -5.05
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.5215587
• LogD (pH = 7.4): -0.19969665
• Log P: -0.20502698
• 摩尔折射率: 106.5269 cm^3
• 极化性: 39.739216 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
• Acid pKa: 3.4588842
• 质子受体: 8
• 质子供体: 1