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

• ChemBase编号: 330999
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C(=O)(c1c(nc(nc1)C(C)C)C)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-15(2)22-24-12-19(16(3)26-22)23(29)28-11-7-10-18(14-28)21-20(13-25-27-21)17-8-5-4-6-9-17/h4-6,8-9,12-13,15,18H,7,10-11,14H2,1-3H3,(H,25,27)
• InChIKey: KKBIPZFGDLBBMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2622094
• LogD (pH = 7.4): 3.2623866
• Log P: 3.262389
• 摩尔折射率: 115.4763 cm^3
• 极化性: 44.42422 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.31
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4