2-amino-3-ethyl-N-[2-(5-methylfuran-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 393297
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1oc(cc1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C16H19N5O2/c1-3-21-14-13(20-16(21)17)8-11(9-19-14)15(22)18-7-6-12-5-4-10(2)23-12/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,20)(H,18,22)
• InChIKey: FHYWOUNXPGDYKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[2-(5-methylfuran-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[2-(5-methylfuran-2-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(5-methyl-2-furyl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.368329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92799705
• LogD (pH = 7.4): 0.96318966
• Log P: 0.96365887
• 摩尔折射率: 87.5769 cm^3
• 极化性: 32.587864 Å^3
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -3.38
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 5