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

• ChemBase编号: 825726
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: n1c(c(cnc1C)CC)c1ccc(C(N2CCCC2)C)cc1
• Canonical SMILES: CCc1cnc(nc1c1ccc(cc1)C(N1CCCC1)C)C
• InChI: InChI=1S/C19H25N3/c1-4-16-13-20-15(3)21-19(16)18-9-7-17(8-10-18)14(2)22-11-5-6-12-22/h7-10,13-14H,4-6,11-12H2,1-3H3
• InChIKey: ZCXRIUASNULFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine
• 别名: 5-ethyl-2-methyl-4-[4-(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): 0.67787194
• LogD (pH = 7.4): 1.8474567
• Log P: 4.2363853
• 摩尔折射率: 92.2556 cm^3
• 极化性: 36.796463 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: 3.79
• LOG S: -3.58
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4