5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 840785
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(ncc(CN2CC(CC2)COC)cn1)c1cc(ccc1)C
• Canonical SMILES: COCC1CCN(C1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C18H23N3O/c1-14-4-3-5-17(8-14)18-19-9-16(10-20-18)12-21-7-6-15(11-21)13-22-2/h3-5,8-10,15H,6-7,11-13H2,1-2H3
• InChIKey: JHZWHZASAOHYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• 别名: 5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30183044
• LogD (pH = 7.4): 1.4346712
• Log P: 2.7974427
• 摩尔折射率: 100.311 cm^3
• 极化性: 34.980186 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: 2.17
• LOG S: -2.21
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5