4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 609944
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(N(CCN(C1)Cc1cnc(nc1)C1CCCCC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c1-20-7-8-21(12-15(20)17(22)23)11-13-9-18-16(19-10-13)14-5-3-2-4-6-14/h9-10,14-15H,2-8,11-12H2,1H3,(H,22,23)
• InChIKey: UFCXHRRWBXTLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.47607148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93727493
• LogD (pH = 7.4): -0.9633893
• Log P: -0.9378164
• 摩尔折射率: 88.9716 cm^3
• 极化性: 34.510822 Å^3
• 极化表面积: 69.56 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: 0.48
• LOG S: -4.0
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4