N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 706647
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H16N6O2/c1-9-7-10(2)21(15(23)17-9)6-5-16-14(22)11-3-4-12-13(8-11)19-20-18-12/h3-4,7-8H,5-6H2,1-2H3,(H,16,22)(H,18,19,20)
• InChIKey: CBRNLKLCVRVTBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.216737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23867698
• LogD (pH = 7.4): 0.1794671
• Log P: 0.23949103
• 摩尔折射率: 86.3353 cm^3
• 极化性: 32.319347 Å^3
• 极化表面积: 103.34 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: 0.1
• LOG S: -2.87
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4