2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]benzamide

• ChemBase编号: 503842
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1c(=O)[nH]cnc1CNC(=O)c1c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1sccc1C)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C18H18N4O2S/c1-12-6-7-25-16(12)10-19-15-5-3-2-4-14(15)18(24)20-9-13-8-17(23)22-11-21-13/h2-8,11,19H,9-10H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: MCXNSTSDQLTSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]benzamide
• IUPAC传统名: 2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]benzamide
• 别名: 2-{[(3-methyl-2-thienyl)methyl]amino}-N-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.422304
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.436944
• LogD (pH = 7.4): 2.4334364
• Log P: 2.4370732
• 摩尔折射率: 100.7313 cm^3
• 极化性: 36.344513 Å^3
• 极化表面积: 82.59 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: 3
• Log P: 1.19
• LOG S: -2.8
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6