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

• ChemBase编号: 643909
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1oc(cc1)C)CC)c2)N)CC
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)nc(n2CC)N)Cc1ccc(o1)C
• InChI: InChI=1S/C17H21N5O2/c1-4-21(10-13-7-6-11(3)24-13)16(23)12-8-14-15(19-9-12)22(5-2)17(18)20-14/h6-9H,4-5,10H2,1-3H3,(H2,18,20)
• InChIKey: WVVXQUKBYZNIQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4485861
• LogD (pH = 7.4): 1.4837148
• Log P: 1.4841832
• 摩尔折射率: 92.3568 cm^3
• 极化性: 34.422504 Å^3
• 极化表面积: 90.18 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: 1
• Log P: 0.98
• LOG S: -3.07
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 5