1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 356250
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2cc(ncn2)NCCO)CC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C16H22N6O3/c1-12-17-4-8-22(12)16(15(24)25)2-6-21(7-3-16)14-10-13(18-5-9-23)19-11-20-14/h4,8,10-11,23H,2-3,5-7,9H2,1H3,(H,24,25)(H,18,19,20)
• InChIKey: CNOXHGDPVBESMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3169901
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.8334305
• LogD (pH = 7.4): -1.9033483
• Log P: -1.8914229
• 摩尔折射率: 94.2016 cm^3
• 极化性: 34.213585 Å^3
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.36
• LOG S: -1.64
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 6