4-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 618795
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCS(=O)(=O)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCS(=O)(=O)CC2)nc2c1nccc2)C
• InChI: InChI=1S/C18H26N4O4S/c1-14(13-26-2)22-16(20-15-5-4-8-19-18(15)22)6-3-7-17(23)21-9-11-27(24,25)12-10-21/h4-5,8,14H,3,6-7,9-13H2,1-2H3
• InChIKey: YIIHQDDZGOPNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 2-[4-(1,1-dioxidothiomorpholin-4-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3043816
• LogD (pH = 7.4): -0.30417103
• Log P: -0.3041683
• 摩尔折射率: 100.2756 cm^3
• 极化性: 40.502266 Å^3
• 极化表面积: 94.39 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: 6
• 质子供体: 0
• Log P: -0.36
• LOG S: -3.0
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 7