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

• ChemBase编号: 320610
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C21H24N6O/c1-16-23-10-13-26(16)12-7-19-4-2-3-11-27(19)21(28)18-14-24-20(25-15-18)17-5-8-22-9-6-17/h5-6,8-10,13-15,19H,2-4,7,11-12H2,1H3
• InChIKey: FSUSNMKEHFLTPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32072046
• LogD (pH = 7.4): 1.1730316
• Log P: 1.4246114
• 摩尔折射率: 117.9071 cm^3
• 极化性: 41.090137 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.41
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5