5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 533769
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H27N7O/c1-14-16(13-22-19(23-14)26-11-9-24(2)10-12-26)18(27)25-7-3-15(4-8-25)17-20-5-6-21-17/h5-6,13,15H,3-4,7-12H2,1-2H3,(H,20,21)
• InChIKey: GCVAZQZHVRYXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 5-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-methyl-2-(4-methyl-1-piperazinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.05044
• LogD (pH = 7.4): 0.14238092
• Log P: 0.3873444
• 摩尔折射率: 105.802 cm^3
• 极化性: 39.188534 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.27
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3