3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one

• ChemBase编号: 327990
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(C(=O)N1Cc2c([nH]cn2)CC1)C1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)nc[nH]2)Cc1ccc(o1)C
• InChI: InChI=1S/C18H23N5O3/c1-12-2-3-13(26-12)9-22-7-5-19-18(25)16(22)8-17(24)23-6-4-14-15(10-23)21-11-20-14/h2-3,11,16H,4-10H2,1H3,(H,19,25)(H,20,21)
• InChIKey: DERMKABOOATKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• 别名: 4-[(5-methyl-2-furyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.4176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2894256
• LogD (pH = 7.4): -1.1511468
• Log P: -1.1163327
• 摩尔折射率: 95.4634 cm^3
• 极化性: 36.317726 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.13
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 4