N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 351083
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CN2CCC1CC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1CN2CCC1CC2
• InChI: InChI=1S/C16H21N5/c1-10-7-11(2)19-15-14(10)16(18-9-17-15)20-13-8-21-5-3-12(13)4-6-21/h7,9,12-13H,3-6,8H2,1-2H3,(H,17,18,19,20)
• InChIKey: ILNHFXGOPWXHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.281027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1591762
• LogD (pH = 7.4): 0.6080779
• Log P: 1.6200709
• 摩尔折射率: 86.3267 cm^3
• 极化性: 32.111595 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.67
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 2