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

• ChemBase编号: 367941
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCOCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCOCC2)nc2c1nccc2)C
• InChI: InChI=1S/C18H26N4O3/c1-14(13-24-2)22-16(20-15-5-4-8-19-18(15)22)6-3-7-17(23)21-9-11-25-12-10-21/h4-5,8,14H,3,6-7,9-13H2,1-2H3
• InChIKey: PSRCWJDBNHLLEZ-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-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-(morpholin-4-yl)butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-(4-morpholin-4-yl-4-oxobutyl)-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): 0.81676114
• LogD (pH = 7.4): 0.8169717
• Log P: 0.8169744
• 摩尔折射率: 93.7483 cm^3
• 极化性: 36.98512 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.34
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7