6-(aminomethyl)-2-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 659388
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1(ncnc1)c1c(CNc2nc(nc(c2)CN)C)cccc1
• Canonical SMILES: NCc1cc(NCc2ccccc2n2cncn2)nc(n1)C
• InChI: InChI=1S/C15H17N7/c1-11-20-13(7-16)6-15(21-11)18-8-12-4-2-3-5-14(12)22-10-17-9-19-22/h2-6,9-10H,7-8,16H2,1H3,(H,18,20,21)
• InChIKey: LRSAGRLSEJXGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-2-methyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-(aminomethyl)-2-methyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.83821
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7894435
• LogD (pH = 7.4): -0.105728716
• Log P: 0.99320513
• 摩尔折射率: 87.9536 cm^3
• 极化性: 32.429176 Å^3
• 极化表面积: 94.54 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: 2
• Log P: 0.34
• LOG S: -1.95
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5