N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 638809
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22N4O3/c1-12(2)11-25-15-6-4-14(5-7-15)17(24)19-8-9-20-18-21-13(3)10-16(23)22-18/h4-7,10H,1,8-9,11H2,2-3H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: KKVSECJEGOLOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 9.101991
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3576925
• LogD (pH = 7.4): 1.3791991
• Log P: 1.3871963
• 摩尔折射率: 96.7142 cm^3
• 极化性: 35.969482 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.53
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8