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

• ChemBase编号: 638329
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CC(=O)N(CC1)C)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCN(C(=O)C2)C)nc2c1nccc2)C
• InChI: InChI=1S/C19H27N5O3/c1-14(13-27-3)24-16(21-15-6-5-9-20-19(15)24)7-4-8-17(25)23-11-10-22(2)18(26)12-23/h5-6,9,14H,4,7-8,10-13H2,1-3H3
• InChIKey: XDTDZZKNUZDLFO-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}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butanoyl}-1-methylpiperazin-2-one
• 别名: 4-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.49821
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.017870476
• LogD (pH = 7.4): -0.017659932
• Log P: -0.017657248
• 摩尔折射率: 100.405 cm^3
• 极化性: 39.35365 Å^3
• 极化表面积: 80.56 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: -0.05
• LOG S: -2.96
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7