N-{[2-(cyclohex-1-en-1-ylmethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 381910
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)c1c(nccc1)SC)CC1=CCCCC1
• Canonical SMILES: CSc1ncccc1C(=O)NCc1cc(=O)[nH]c(n1)CC1=CCCCC1
• InChI: InChI=1S/C19H22N4O2S/c1-26-19-15(8-5-9-20-19)18(25)21-12-14-11-17(24)23-16(22-14)10-13-6-3-2-4-7-13/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: GEZXLTIDYFOCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(cyclohex-1-en-1-ylmethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(cyclohex-1-en-1-ylmethyl)-6-oxo-1H-pyrimidin-4-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{[2-(cyclohex-1-en-1-ylmethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.206551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1133823
• LogD (pH = 7.4): 2.1077857
• Log P: 2.1137445
• 摩尔折射率: 106.0271 cm^3
• 极化性: 39.272133 Å^3
• 极化表面积: 83.45 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6