2-(4-methoxyphenyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 553961
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: N1(C(c2nccs2)CCC1)Cc1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C19H20N4OS/c1-24-16-6-4-15(5-7-16)18-21-11-14(12-22-18)13-23-9-2-3-17(23)19-20-8-10-25-19/h4-8,10-12,17H,2-3,9,13H2,1H3
• InChIKey: RCWNFHWSRVEFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(4-methoxyphenyl)-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7807635
• LogD (pH = 7.4): 3.0493927
• Log P: 3.1601467
• 摩尔折射率: 109.5736 cm^3
• 极化性: 38.69786 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.32
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5