N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 647562
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1nc2c([nH]1)cccc2)CCSC)C
• Canonical SMILES: CSCCC(c1nc2c([nH]1)cccc2)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H21N5O3S/c1-22-14(10-15(24)23(2)18(22)26)17(25)21-13(8-9-27-3)16-19-11-6-4-5-7-12(11)20-16/h4-7,10,13H,8-9H2,1-3H3,(H,19,20)(H,21,25)
• InChIKey: CFWGTTLZKMVZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.386299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8324522
• LogD (pH = 7.4): 0.9389135
• Log P: 0.94051147
• 摩尔折射率: 104.2196 cm^3
• 极化性: 40.62731 Å^3
• 极化表面积: 98.4 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: 2.11
• LOG S: -3.83
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 6