6-(2-aminoethyl)-N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 627822
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1(nc(nc(c1)CCN)C)N(CC1N(C)CCCC1)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(CC1CCCCN1C)C
• InChI: InChI=1S/C15H27N5/c1-12-17-13(7-8-16)10-15(18-12)20(3)11-14-6-4-5-9-19(14)2/h10,14H,4-9,11,16H2,1-3H3
• InChIKey: DBNQDOXSZOSJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6128488
• LogD (pH = 7.4): -1.775613
• Log P: 1.7224076
• 摩尔折射率: 84.5707 cm^3
• 极化性: 32.1023 Å^3
• 极化表面积: 58.28 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.01
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5