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

• ChemBase编号: 603371
• 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)C(N1CCCC1)CC)C2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC)N1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-3-19(24-11-4-5-12-24)21(26)25-13-10-17-18(14-25)23-20(22-17)15-6-8-16(27-2)9-7-15/h6-9,19H,3-5,10-14H2,1-2H3,(H,22,23)
• InChIKey: YHOIAMXRTCLZQJ-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]-2-(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]-2-(pyrrolidin-1-yl)butan-1-one
• 别名: 2-(4-methoxyphenyl)-5-(2-pyrrolidin-1-ylbutanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9035838
• LogD (pH = 7.4): 1.0145633
• Log P: 2.0914085
• 摩尔折射率: 116.1547 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: 3.06
• LOG S: -4.5
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5