2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 457548
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H18N4O2S2/c1-9-6-12(20)19-15(17-9)22-8-13(21)16-7-14-18-10-4-2-3-5-11(10)23-14/h6H,2-5,7-8H2,1H3,(H,16,21)(H,17,19,20)
• InChIKey: QVYPYJRDNFHFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.703114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5646818
• LogD (pH = 7.4): 1.5466962
• Log P: 1.5653342
• 摩尔折射率: 92.1837 cm^3
• 极化性: 34.64985 Å^3
• 极化表面积: 83.45 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: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -4.29
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5