1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

• ChemBase编号: 396484
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc2nnn(c2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nnn2C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H19N7O2/c1-10-8-11(2)23(16(25)18-10)7-6-17-15(24)19-12-4-5-14-13(9-12)20-21-22(14)3/h4-5,8-9H,6-7H2,1-3H3,(H2,17,19,24)
• InChIKey: GZMDNVNYMGNUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
• IUPAC传统名: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.980075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41668755
• LogD (pH = 7.4): 0.4166905
• Log P: 0.41669163
• 摩尔折射率: 106.0126 cm^3
• 极化性: 35.42149 Å^3
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.67
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 4