2-methyl-2-[4-(morpholin-4-yl)-2-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 655086
• 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)(C)C)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N1CCN(C(C1)(C)C)C)(C)C
• InChI: InChI=1S/C19H31N5O3/c1-18(2)13-24(7-6-22(18)5)17-20-12-14(19(3,4)16(25)26)15(21-17)23-8-10-27-11-9-23/h12H,6-11,13H2,1-5H3,(H,25,26)
• InChIKey: ILSBBZHWBPVXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[4-(morpholin-4-yl)-2-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-[4-morpholin-4-yl-2-(3,3,4-trimethylpiperazin-1-yl)pyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.3809257
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.3309561
• LogD (pH = 7.4): -0.1967554
• Log P: -0.13549934
• 摩尔折射率: 106.4037 cm^3
• 极化性: 39.73918 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.66
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4