4-(1H-imidazol-1-yl)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 625951
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)(C(=O)O)n1ccnc1
• InChI: InChI=1S/C15H20N6O2/c1-11-9-12(16-2)19-14(18-11)20-6-3-15(4-7-20,13(22)23)21-8-5-17-10-21/h5,8-10H,3-4,6-7H2,1-2H3,(H,22,23)(H,16,18,19)
• InChIKey: YQTIJJZHQJKUSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3424044
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.905059
• LogD (pH = 7.4): -1.2575914
• Log P: -1.2700272
• 摩尔折射率: 87.6926 cm^3
• 极化性: 31.723042 Å^3
• 极化表面积: 96.17 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: 2.18
• LOG S: -2.97
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4