4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 441660
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: C(=O)(c1c(nc(N2CCN(CC2)C)nc1)C)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H27N7O/c1-14-16(12-20-19(22-14)25-10-8-24(2)9-11-25)18(27)26-7-3-4-15(13-26)17-5-6-21-23-17/h5-6,12,15H,3-4,7-11,13H2,1-2H3,(H,21,23)
• InChIKey: SZOVEICJZGGCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrimidine
• 别名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0976253
• LogD (pH = 7.4): 0.37232056
• Log P: 0.5720248
• 摩尔折射率: 106.939 cm^3
• 极化性: 39.18173 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: 0.84
• LOG S: -2.61
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3