4-(4-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 484090
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC(NCc2nc(cc(n2)C)C)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H31N7/c1-6-16-12-19(25-20(24-16)26(4)5)27-9-7-17(8-10-27)21-13-18-22-14(2)11-15(3)23-18/h11-12,17,21H,6-10,13H2,1-5H3
• InChIKey: BOFUPVVHBWPAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine
• 别名: 4-(4-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8207159
• LogD (pH = 7.4): 2.093468
• Log P: 2.800922
• 摩尔折射率: 111.1844 cm^3
• 极化性: 41.277843 Å^3
• 极化表面积: 70.07 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.48
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6