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

• ChemBase编号: 508610
• 分子式: C20H36N6
• 平均质量: 360.54004
• 单一同位素质量: 360.30014518
• SMILES: n1c(nc(cc1N1CCC(NCC2N(CCC2)CC)CC1)CC)N(C)C
• Canonical SMILES: CCN1CCCC1CNC1CCN(CC1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C20H36N6/c1-5-16-14-19(23-20(22-16)24(3)4)26-12-9-17(10-13-26)21-15-18-8-7-11-25(18)6-2/h14,17-18,21H,5-13,15H2,1-4H3
• InChIKey: LCASMALYLIPERK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6025708
• LogD (pH = 7.4): -0.35252967
• Log P: 2.855748
• 摩尔折射率: 111.1927 cm^3
• 极化性: 41.799374 Å^3
• 极化表面积: 47.53 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: 3.22
• LOG S: -3.57
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 7