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

• ChemBase编号: 463640
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1nc(cc(n1)O)N)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C15H18N8O2/c1-2-23-13-9(20-15(23)17)5-8(7-19-13)14(25)18-4-3-11-21-10(16)6-12(24)22-11/h5-7H,2-4H2,1H3,(H2,17,20)(H,18,25)(H3,16,21,22,24)
• InChIKey: LETRNDSDGCOVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.069955
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.5385461
• LogD (pH = 7.4): 0.5741823
• Log P: 0.57466656
• 摩尔折射率: 93.3536 cm^3
• 极化性: 33.96378 Å^3
• 极化表面积: 157.86 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: 6
• 质子供体: 4
• Log P: -1.42
• LOG S: -2.36
• 极化表面积: 157.86 Å^2
• 可自由旋转的化学键: 5