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

• ChemBase编号: 856472
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1nc2c(n1C)ccc(C(=O)NCCc1[nH]c(=O)cc(n1)C)c2
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C15H16N6O2/c1-9-7-14(22)18-13(17-9)5-6-16-15(23)10-3-4-12-11(8-10)19-20-21(12)2/h3-4,7-8H,5-6H2,1-2H3,(H,16,23)(H,17,18,22)
• InChIKey: SSOCSSZVYDSKSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1305229
• LogD (pH = 7.4): 0.1251756
• Log P: 0.13060512
• 摩尔折射率: 96.5583 cm^3
• 极化性: 32.241047 Å^3
• 极化表面积: 101.27 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: 0.05
• LOG S: -2.83
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4