4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 593279
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCCC2)nc2c1nccc2)C
• InChI: InChI=1S/C18H26N4O2/c1-14(13-24-2)22-16(20-15-7-6-10-19-18(15)22)8-5-9-17(23)21-11-3-4-12-21/h6-7,10,14H,3-5,8-9,11-13H2,1-2H3
• InChIKey: NRQSXZXDLYYOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-(pyrrolidin-1-yl)butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.441059
• LogD (pH = 7.4): 1.4412696
• Log P: 1.4412724
• 摩尔折射率: 92.2148 cm^3
• 极化性: 36.280403 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7