N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 443037
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c1(ncc(C(=O)NCCSCc2c(C)cccc2)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H20N4OS/c1-15-5-2-3-6-17(15)14-26-10-9-22-20(25)18-12-23-19(24-13-18)16-7-4-8-21-11-16/h2-8,11-13H,9-10,14H2,1H3,(H,22,25)
• InChIKey: ZREUVGCAIKQOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[(2-methylbenzyl)thio]ethyl}-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.088546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0259001
• LogD (pH = 7.4): 3.0341144
• Log P: 3.0342212
• 摩尔折射率: 116.7805 cm^3
• 极化性: 40.708206 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.4
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7