1-methyl-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 604065
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C1(N(CCN(C1)Cc1nc(ncc1)C(C)C)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C14H22N4O2/c1-10(2)13-15-5-4-11(16-13)8-18-7-6-17(3)12(9-18)14(19)20/h4-5,10,12H,6-9H2,1-3H3,(H,19,20)
• InChIKey: YZPJMYWFHDJGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2-isopropylpyrimidin-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(2-isopropylpyrimidin-4-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: -0.32119715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5676203
• LogD (pH = 7.4): -1.5971096
• Log P: -1.5676434
• 摩尔折射率: 76.4486 cm^3
• 极化性: 29.720993 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: -0.7
• LOG S: -2.7
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4