2-[cyclopentyl(methyl)amino]-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 736991
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)CN(C1CCCC1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(16-5-3-4-6-16)14-20(26)25-12-11-18-19(13-25)23-21(22-18)15-7-9-17(27-2)10-8-15/h7-10,16H,3-6,11-14H2,1-2H3,(H,22,23)
• InChIKey: YGGJWUVZJXDLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: N-{2-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-N-methylcyclopentanamine

理论计算性质

JChem

• Acid pKa: 11.804789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1616029
• LogD (pH = 7.4): 0.85152185
• Log P: 1.9490263
• 摩尔折射率: 116.009 cm^3
• 极化性: 41.452637 Å^3
• 极化表面积: 61.46 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: 2.98
• LOG S: -4.43
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5