2-ethyl-4-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase编号: 341745
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: n1c(cc(nc1CC)C)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CCc1nc(C)cc(n1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C19H25N3/c1-4-19-20-14(2)12-18(21-19)17-9-7-8-16(13-17)15(3)22-10-5-6-11-22/h7-9,12-13,15H,4-6,10-11H2,1-3H3
• InChIKey: GJDNAOVGHXMMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-methyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• 别名: 2-ethyl-4-methyl-6-[3-(1-pyrrolidin-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): 0.65266746
• LogD (pH = 7.4): 1.9916711
• Log P: 4.1660366
• 摩尔折射率: 91.8318 cm^3
• 极化性: 36.795822 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.05
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4