5-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 788029
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(ncc(CN(CC2CN(CCc3c(C)cccc3)CCC2)C)cn1)N
• Canonical SMILES: CN(Cc1cnc(nc1)N)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H31N5/c1-17-6-3-4-8-20(17)9-11-26-10-5-7-18(16-26)14-25(2)15-19-12-23-21(22)24-13-19/h3-4,6,8,12-13,18H,5,7,9-11,14-16H2,1-2H3,(H2,22,23,24)
• InChIKey: UNFJXHPFZBSSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}pyrimidin-2-amine
• 别名: 5-{[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.580524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1931405
• LogD (pH = 7.4): 0.19950287
• Log P: 2.8965116
• 摩尔折射率: 110.4905 cm^3
• 极化性: 41.721844 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.5
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7