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

• ChemBase编号: 509699
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCNCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCNCC2)nc2c1nccc2)C
• InChI: InChI=1S/C18H27N5O2/c1-14(13-25-2)23-16(21-15-5-4-8-20-18(15)23)6-3-7-17(24)22-11-9-19-10-12-22/h4-5,8,14,19H,3,6-7,9-13H2,1-2H3
• InChIKey: WRVZCRJGBLFLBX-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-(piperazin-1-yl)butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-(piperazin-1-yl)butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-(4-oxo-4-piperazin-1-ylbutyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7755617
• LogD (pH = 7.4): -0.061297562
• Log P: 0.4995465
• 摩尔折射率: 95.4292 cm^3
• 极化性: 37.808357 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.51
• LOG S: -2.13
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7