4-methyl-6-[4-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 664450
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1c(N2CCC(NCc3n(cnc3)CC(C)C)CC2)cc(nc1N)C
• Canonical SMILES: CC(Cn1cncc1CNC1CCN(CC1)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C18H29N7/c1-13(2)11-25-12-20-9-16(25)10-21-15-4-6-24(7-5-15)17-8-14(3)22-18(19)23-17/h8-9,12-13,15,21H,4-7,10-11H2,1-3H3,(H2,19,22,23)
• InChIKey: YOBKPPOBWTUNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-({[3-(2-methylpropyl)imidazol-4-yl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-(4-{[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4974372
• LogD (pH = 7.4): -0.74681073
• Log P: 1.3712088
• 摩尔折射率: 102.9445 cm^3
• 极化性: 38.115494 Å^3
• 极化表面积: 84.89 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.86
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6