N2-benzyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3,5-triazine-2,4-diamine

• ChemBase编号: 837977
• 分子式: C19H25N9
• 平均质量: 379.4621
• 单一同位素质量: 379.22329185
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H25N9/c1-27-13-22-26-16(27)11-14-7-9-28(10-8-14)19-24-17(20)23-18(25-19)21-12-15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3,(H3,20,21,23,24,25)
• InChIKey: QXJOSJFEPFEKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-benzyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-benzyl-6-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3,5-triazine-2,4-diamine
• 别名: N-benzyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.301574
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.23905231
• LogD (pH = 7.4): 1.4028813
• Log P: 2.094582
• 摩尔折射率: 115.1747 cm^3
• 极化性: 40.043655 Å^3
• 极化表面积: 110.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 110.67 Å^2
• 可自由旋转的化学键: 6