3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 824401
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCCc2nc(cc(n2)C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H27N5O2/c1-15-13-16(2)24-19(23-15)9-10-22-21(28)25-18-8-6-7-17(14-18)20(27)26-11-4-3-5-12-26/h6-8,13-14H,3-5,9-12H2,1-2H3,(H2,22,25,28)
• InChIKey: CZOJYMFPSXSYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[3-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.214422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1697865
• LogD (pH = 7.4): 2.1705387
• Log P: 2.170549
• 摩尔折射率: 110.1782 cm^3
• 极化性: 40.835148 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.38
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5