6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 547223
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(c(nc2c1ncc(C(=O)N1[C@H]3CC[C@@H]1CNC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C15H20N6O/c1-2-20-13-12(19-15(20)16)5-9(6-18-13)14(22)21-10-3-4-11(21)8-17-7-10/h5-6,10-11,17H,2-4,7-8H2,1H3,(H2,16,19)/t10-,11+
• InChIKey: QLDXSVJKPNRYRD-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-ethylimidazo[4,5-b]pyridin-2-amine
• 别名: 6-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3112373
• LogD (pH = 7.4): -0.54472226
• Log P: 0.13249737
• 摩尔折射率: 83.0918 cm^3
• 极化性: 31.79135 Å^3
• 极化表面积: 89.07 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: 2
• Log P: -1.11
• LOG S: -2.46
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 2