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

• ChemBase编号: 668449
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cnc(nc2)c2ccncc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H24N6O/c1-15(2)27-11-9-23-20(27)17-4-3-10-26(14-17)21(28)18-12-24-19(25-13-18)16-5-7-22-8-6-16/h5-9,11-13,15,17H,3-4,10,14H2,1-2H3
• InChIKey: RHTAGTOUSXZZDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.136448
• LogD (pH = 7.4): 1.7970695
• Log P: 1.825069
• 摩尔折射率: 117.9501 cm^3
• 极化性: 41.085773 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.54
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4