2-amino-3-ethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 720308
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nc2c1ncc(C(=O)NCCN(CCc1ccccc1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCN(CCc1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-3-26-18-17(24-20(26)21)13-16(14-23-18)19(27)22-10-12-25(2)11-9-15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3,(H2,21,24)(H,22,27)
• InChIKey: QCPZQGALMLSYON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3562565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9494717
• LogD (pH = 7.4): 0.8390602
• Log P: 1.9511969
• 摩尔折射率: 107.945 cm^3
• 极化性: 40.91386 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.39
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 8