N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}acetamide

• ChemBase编号: 823138
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCC(=O)Nc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H20N6O2/c1-11-9-12(2)23(17(25)19-11)8-7-18-10-15(24)22-16-20-13-5-3-4-6-14(13)21-16/h3-6,9,18H,7-8,10H2,1-2H3,(H2,20,21,22,24)
• InChIKey: PJQZKHCCUOYHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}acetamide
• 别名: N-1H-benzimidazol-2-yl-2-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 9.567784
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6776489
• LogD (pH = 7.4): 0.021925353
• Log P: 0.4211675
• 摩尔折射率: 95.7412 cm^3
• 极化性: 36.754185 Å^3
• 极化表面积: 102.48 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: 5
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.69
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 6