N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 372595
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1nc2c(n1CCNC(=O)c1c(nc(nc1)C)C)cccc2
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H16N6O/c1-10-12(9-17-11(2)18-10)15(22)16-7-8-21-14-6-4-3-5-13(14)19-20-21/h3-6,9H,7-8H2,1-2H3,(H,16,22)
• InChIKey: GMRKIBYSPZAJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.588657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8849532
• LogD (pH = 7.4): 0.8852125
• Log P: 0.88521606
• 摩尔折射率: 93.2184 cm^3
• 极化性: 31.623217 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.11
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4