methyl 5-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate

• ChemBase编号: 726527
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1C(Cc2c(C1)[nH]cn2)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2nc[nH]c2CN1C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H17N5O3/c1-10-4-3-5-21-7-13(20-15(10)21)16(23)22-8-12-11(18-9-19-12)6-14(22)17(24)25-2/h3-5,7,9,14H,6,8H2,1-2H3,(H,18,19)
• InChIKey: PHBXKCYQCDTPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• IUPAC传统名: methyl 5-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylate
• 别名: methyl 5-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylate

理论计算性质

JChem

• Acid pKa: 12.296893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22800323
• LogD (pH = 7.4): 0.36528686
• Log P: 0.38836336
• 摩尔折射率: 90.2531 cm^3
• 极化性: 33.609596 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -3.89
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2