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

• ChemBase编号: 531595
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C23H27N5O/c1-16(2)28-13-11-24-22(28)19-10-7-12-27(15-19)23(29)20-14-25-17(3)26-21(20)18-8-5-4-6-9-18/h4-6,8-9,11,13-14,16,19H,7,10,12,15H2,1-3H3
• InChIKey: JXAVALKJNSGKTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.572726
• LogD (pH = 7.4): 3.231587
• Log P: 3.259564
• 摩尔折射率: 114.0845 cm^3
• 极化性: 44.432552 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.38
• LOG S: -3.22
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4