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

• ChemBase编号: 650999
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: n1(C2CN(C2)C(=O)CCCc2n(c3c(n2)cccn3)C(COC)C)nc(cc1C)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CC(C2)n2nc(cc2C)C)nc2c1nccc2)C
• InChI: InChI=1S/C22H30N6O2/c1-15-11-16(2)28(25-15)18-12-26(13-18)21(29)9-5-8-20-24-19-7-6-10-23-22(19)27(20)17(3)14-30-4/h6-7,10-11,17-18H,5,8-9,12-14H2,1-4H3
• InChIKey: SOJMSYPVMNQQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-oxobutyl}-3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4813209
• LogD (pH = 7.4): 1.4841927
• Log P: 1.4842294
• 摩尔折射率: 125.1086 cm^3
• 极化性: 44.370613 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -4.14
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 8