5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-2-(ethylsulfanyl)pyrimidine

• ChemBase编号: 643933
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(CC(c2c(c(OC)ccc2)OC)CC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(C1)c1cccc(c1OC)OC
• InChI: InChI=1S/C19H25N3O2S/c1-4-25-19-20-10-14(11-21-19)12-22-9-8-15(13-22)16-6-5-7-17(23-2)18(16)24-3/h5-7,10-11,15H,4,8-9,12-13H2,1-3H3
• InChIKey: QLDPNYDAGMZGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-2-(ethylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-2-(ethylsulfanyl)pyrimidine
• 别名: 5-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-2-(ethylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89914435
• LogD (pH = 7.4): 2.6211083
• Log P: 3.140397
• 摩尔折射率: 103.8017 cm^3
• 极化性: 39.853096 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.04
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7