N-[(2-chloropyridin-3-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 827420
• 分子式: C17H22ClN5
• 平均质量: 331.84308
• 单一同位素质量: 331.15637341
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C17H22ClN5/c1-12-21-15(13-5-3-7-19-10-13)9-16(22-12)23(2)11-14-6-4-8-20-17(14)18/h4,6,8-9,13,19H,3,5,7,10-11H2,1-2H3
• InChIKey: RELLLINRFZFHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[(2-chloropyridin-3-yl)methyl]-N,2-dimethyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33109668
• LogD (pH = 7.4): 0.8288825
• Log P: 3.0960608
• 摩尔折射率: 95.2797 cm^3
• 极化性: 35.673744 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.26
• LOG S: -2.54
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4