2-methyl-2-[2-(4-methylpiperazin-1-yl)-4-(morpholin-4-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 348592
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCN(CC1)C)N1CCOCC1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C17H27N5O3/c1-17(2,15(23)24)13-12-18-16(22-6-4-20(3)5-7-22)19-14(13)21-8-10-25-11-9-21/h12H,4-11H2,1-3H3,(H,23,24)
• InChIKey: VAVABZXLJUCGHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5278778
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.9072104
• LogD (pH = 7.4): -0.9609917
• Log P: -0.7580111
• 摩尔折射率: 97.3467 cm^3
• 极化性: 36.071705 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: 0.89
• LOG S: -4.58
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4