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

• ChemBase编号: 606452
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CCCN(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(CCCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)C
• InChI: InChI=1S/C18H22F2N4O/c1-23(2)8-3-4-17(25)24-9-7-15-16(11-24)22-18(21-15)13-6-5-12(19)10-14(13)20/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,21,22)
• InChIKey: DLBOIBYDODAYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(dimethylamino)butan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(dimethylamino)butan-1-one
• 别名: 4-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-N,N-dimethyl-4-oxobutan-1-amine

理论计算性质

JChem

• Acid pKa: 11.282369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.968556
• LogD (pH = 7.4): -0.6664163
• Log P: 1.3833218
• 摩尔折射率: 103.0198 cm^3
• 极化性: 35.33477 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5