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

• ChemBase编号: 863864
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cnc(nc1C)C1CC1)n1cncc1
• InChI: InChI=1S/C18H21N5O3/c1-12-14(10-20-15(21-12)13-2-3-13)16(24)22-7-4-18(5-8-22,17(25)26)23-9-6-19-11-23/h6,9-11,13H,2-5,7-8H2,1H3,(H,25,26)
• InChIKey: OKUXYJCKOZASMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.890762
• LogD (pH = 7.4): -1.6035126
• Log P: -0.8713818
• 摩尔折射率: 93.7061 cm^3
• 极化性: 35.185535 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
• Acid pKa: 3.1588101

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.51
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4