5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 438491
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-3-26-11-9-23-20(26)17-7-5-10-27(14-17)21(28)18-13-24-19(25-15(18)2)16-6-4-8-22-12-16/h4,6,8-9,11-13,17H,3,5,7,10,14H2,1-2H3
• InChIKey: QXBHJJWWIUTQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90522146
• LogD (pH = 7.4): 1.5855457
• Log P: 1.6153023
• 摩尔折射率: 118.1228 cm^3
• 极化性: 41.0099 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: 0.64
• LOG S: -2.49
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4