2-(ethylamino)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 654862
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: C(=O)(c1cnc(nc1)NCC)N(CC=C)CCSc1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1)NCC)CCSc1ccccc1
• InChI: InChI=1S/C18H22N4OS/c1-3-10-22(11-12-24-16-8-6-5-7-9-16)17(23)15-13-20-18(19-4-2)21-14-15/h3,5-9,13-14H,1,4,10-12H2,2H3,(H,19,20,21)
• InChIKey: IHUSKTZWFQKDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(phenylsulfanyl)ethyl]-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• 别名: N-allyl-2-(ethylamino)-N-[2-(phenylthio)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.317996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7575154
• LogD (pH = 7.4): 2.7576013
• Log P: 2.7576025
• 摩尔折射率: 102.6963 cm^3
• 极化性: 37.801296 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.61
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 9