5-({methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 396108
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1n(cc(n1)CN(Cc1cnc(nc1)N)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H17N7/c1-21(9-12-7-17-15(16)18-8-12)10-13-11-22(20-19-13)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H2,16,17,18)
• InChIKey: JQWGMJGIBMEFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({methyl[(1-phenyl-1,2,3-triazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• 别名: 5-({methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.82017994
• LogD (pH = 7.4): 1.3389348
• Log P: 1.35188
• 摩尔折射率: 86.7205 cm^3
• 极化性: 32.515472 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.19
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5