2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 567078
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H26N4O2/c1-27-17-6-3-15(4-7-17)21-22-18-8-9-24(12-19(18)23-21)20(26)13-25-11-14-2-5-16(25)10-14/h3-4,6-7,14,16H,2,5,8-13H2,1H3,(H,22,23)/t14-,16+/m1/s1
• InChIKey: NKFYVDBNJHSPCN-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3044468
• LogD (pH = 7.4): 0.6250887
• Log P: 1.3958976
• 摩尔折射率: 114.148 cm^3
• 极化性: 40.722565 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4