4-{5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 548035
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)N3CCOCC3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-23-7-5-20-17(23)15-4-3-6-25(14-15)18(26)16-12-21-19(22-13-16)24-8-10-27-11-9-24/h5,7,12-13,15H,2-4,6,8-11,14H2,1H3
• InChIKey: CFBGQHQEJHXZKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25787708
• LogD (pH = 7.4): 0.8976937
• Log P: 0.92674565
• 摩尔折射率: 103.7262 cm^3
• 极化性: 38.37226 Å^3
• 极化表面积: 76.38 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: 0.01
• LOG S: -3.22
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4