N4-[(1-benzylpiperidin-4-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine

• ChemBase编号: 744490
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(cc(nc1N)N)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: Nc1nc(N)nc(c1)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C18H26N6/c1-23(17-11-16(19)21-18(20)22-17)12-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H4,19,20,21,22)
• InChIKey: MZYKPRSPMBUJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-benzylpiperidin-4-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine
• IUPAC传统名: N4-[(1-benzylpiperidin-4-yl)methyl]-N4-methylpyrimidine-2,4,6-triamine
• 别名: N~4~-[(1-benzyl-4-piperidinyl)methyl]-N~4~-methyl-2,4,6-pyrimidinetriamine

理论计算性质

JChem

• Acid pKa: 17.08697
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1276042
• LogD (pH = 7.4): 0.6268358
• Log P: 2.5795085
• 摩尔折射率: 102.0064 cm^3
• 极化性: 37.074017 Å^3
• 极化表面积: 84.3 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -2.67
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5