1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 402697
• 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(C2)C(=O)CCCN1CCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCCN1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-17-8-6-16(7-9-17)21-22-18-10-14-25(15-19(18)23-21)20(26)5-4-13-24-11-2-3-12-24/h6-9H,2-5,10-15H2,1H3,(H,22,23)
• InChIKey: MIDOCKUIDBNHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(pyrrolidin-1-yl)butan-1-one
• 别名: 2-(4-methoxyphenyl)-5-(4-pyrrolidin-1-ylbutanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.806852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.122174
• LogD (pH = 7.4): -0.58433324
• Log P: 1.5257958
• 摩尔折射率: 116.5912 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.03
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6