N-methyl-5-(2-methylphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 827550
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N(CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)CN(c1nncc(n1)c1ccccc1C)C
• InChI: InChI=1S/C18H25N5/c1-14-6-4-5-7-16(14)17-12-19-21-18(20-17)23(3)13-15-8-10-22(2)11-9-15/h4-7,12,15H,8-11,13H2,1-3H3
• InChIKey: YSRVVOCPQGWLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(2-methylphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-methyl-5-(2-methylphenyl)-N-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazin-3-amine
• 别名: N-methyl-5-(2-methylphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3319909
• LogD (pH = 7.4): 1.240213
• Log P: 2.8906994
• 摩尔折射率: 97.0347 cm^3
• 极化性: 37.079475 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.66
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4