2-(ethylamino)-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 843194
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(C(=O)NCc2cc(SC)ccc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cccc(c1)SC
• InChI: InChI=1S/C15H18N4OS/c1-3-16-15-18-9-12(10-19-15)14(20)17-8-11-5-4-6-13(7-11)21-2/h4-7,9-10H,3,8H2,1-2H3,(H,17,20)(H,16,18,19)
• InChIKey: FIOVZPBKZWEWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[3-(methylsulfanyl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[3-(methylthio)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.678617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9850246
• LogD (pH = 7.4): 1.9851128
• Log P: 1.9851142
• 摩尔折射率: 88.9573 cm^3
• 极化性: 32.51445 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.08
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6