1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 851342
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(nc(cc1N1CCC(n2cncc2)(C(=O)O)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H24N6O2/c1-4-13-11-14(20-16(19-13)21(2)3)22-8-5-17(6-9-22,15(24)25)23-10-7-18-12-23/h7,10-12H,4-6,8-9H2,1-3H3,(H,24,25)
• InChIKey: SXDUCSHBFYTZTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2047548
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.49221954
• LogD (pH = 7.4): 0.16754279
• Log P: 0.19302537
• 摩尔折射率: 96.5543 cm^3
• 极化性: 35.38534 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.0
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5