(2E)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-[2-(methylsulfanyl)pyrimidin-5-yl]prop-2-enamide

• ChemBase编号: 636365
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: [nH]1c(=O)cc(nc1C)CNC(=O)/C=C/c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)/C=C/C(=O)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C14H15N5O2S/c1-9-18-11(5-13(21)19-9)8-15-12(20)4-3-10-6-16-14(22-2)17-7-10/h3-7H,8H2,1-2H3,(H,15,20)(H,18,19,21)/b4-3+
• InChIKey: YPBYEDXQJNJVQU-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-[2-(methylsulfanyl)pyrimidin-5-yl]prop-2-enamide
• IUPAC传统名: (2E)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-[2-(methylsulfanyl)pyrimidin-5-yl]prop-2-enamide
• 别名: (2E)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-[2-(methylthio)pyrimidin-5-yl]acrylamide

理论计算性质

JChem

• Acid pKa: 9.279324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10085107
• LogD (pH = 7.4): 0.09592459
• Log P: 0.10096837
• 摩尔折射率: 87.5992 cm^3
• 极化性: 32.072906 Å^3
• 极化表面积: 96.34 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: 2
• Log P: -0.61
• LOG S: -2.3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5