N-(1H-1,3-benzodiazol-2-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 592516
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1c([nH]c2c1cccc2)CNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H17N5/c1-3-11-8-16-10(2)18-15(11)17-9-14-19-12-6-4-5-7-13(12)20-14/h4-8H,3,9H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: QGXBLGLVEOXUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-(1H-benzimidazol-2-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.476416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0521076
• LogD (pH = 7.4): 2.8521366
• Log P: 2.8764677
• 摩尔折射率: 80.3463 cm^3
• 极化性: 30.80977 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.62
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4