4,5-dimethyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase编号: 744265
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: c1(c(ncnc1C)c1ccc(C(N2CCCCC2)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc(c1C)C)N1CCCCC1
• InChI: InChI=1S/C19H25N3/c1-14-15(2)20-13-21-19(14)18-9-7-17(8-10-18)16(3)22-11-5-4-6-12-22/h7-10,13,16H,4-6,11-12H2,1-3H3
• InChIKey: XWQVMDBBCVTKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine
• 别名: 4,5-dimethyl-6-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51862675
• LogD (pH = 7.4): 1.6899953
• Log P: 3.9359407
• 摩尔折射率: 92.2227 cm^3
• 极化性: 36.795937 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.23
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3