1-(2-ethylpyrimidine-5-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 603306
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H19N5O3/c1-2-13-18-9-12(10-19-13)14(22)20-6-3-16(4-7-20,15(23)24)21-8-5-17-11-21/h5,8-11H,2-4,6-7H2,1H3,(H,23,24)
• InChIKey: XIJBYHVVPLJCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyrimidine-5-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-ethylpyrimidine-5-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethylpyrimidin-5-yl)carbonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0219548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1581864
• LogD (pH = 7.4): -1.8707463
• Log P: -1.1392024
• 摩尔折射率: 86.3423 cm^3
• 极化性: 32.315487 Å^3
• 极化表面积: 101.21 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: -0.99
• LOG S: -2.07
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4