N-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 741461
• 分子式: C20H34N6
• 平均质量: 358.52416
• 单一同位素质量: 358.28449512
• SMILES: n1c(nc(cc1N1CCC(NC2CN3CCC2CC3)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NC1CN2CCC1CC2
• InChI: InChI=1S/C20H34N6/c1-4-16-13-19(23-20(22-16)24(2)3)26-11-7-17(8-12-26)21-18-14-25-9-5-15(18)6-10-25/h13,15,17-18,21H,4-12,14H2,1-3H3
• InChIKey: UTWMWGGJQQRSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}quinuclidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3698626
• LogD (pH = 7.4): -0.749697
• Log P: 2.39038
• 摩尔折射率: 109.1841 cm^3
• 极化性: 41.067993 Å^3
• 极化表面积: 47.53 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: 3.12
• LOG S: -3.47
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 5