1-methyl-4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazine-2-carboxylic acid

• ChemBase编号: 828647
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: C1(CN(c2cc(ncn2)NC(C)C)CCN1C)C(=O)O
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCN(C(C1)C(=O)O)C)C
• InChI: InChI=1S/C13H21N5O2/c1-9(2)16-11-6-12(15-8-14-11)18-5-4-17(3)10(7-18)13(19)20/h6,8-10H,4-5,7H2,1-3H3,(H,19,20)(H,14,15,16)
• InChIKey: VFGJPBULLSSIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-[6-(isopropylamino)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[6-(isopropylamino)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9213022
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7146792
• LogD (pH = 7.4): -1.6793511
• Log P: -1.7414083
• 摩尔折射率: 79.0191 cm^3
• 极化性: 28.732811 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -4.92
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4