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

• ChemBase编号: 752721
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(c2c(OC)cccc2)CCC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C18H23N3O/c1-3-18-19-11-10-14(20-18)13-21-12-6-8-16(21)15-7-4-5-9-17(15)22-2/h4-5,7,9-11,16H,3,6,8,12-13H2,1-2H3
• InChIKey: FVXAFNDUANLDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6813815
• LogD (pH = 7.4): 3.0933695
• Log P: 3.2603247
• 摩尔折射率: 88.2811 cm^3
• 极化性: 34.265186 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.9
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5