N-(adamantan-1-yl)-2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 610018
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(nc2c1ncc(C(=O)NC13CC4CC(C1)CC(C3)C4)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H25N5O/c1-2-24-16-15(22-18(24)20)6-14(10-21-16)17(25)23-19-7-11-3-12(8-19)5-13(4-11)9-19/h6,10-13H,2-5,7-9H2,1H3,(H2,20,22)(H,23,25)
• InChIKey: ALSJYZMAONARSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-2-amino-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: N-1-adamantyl-2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.574097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9751731
• LogD (pH = 7.4): 2.0103555
• Log P: 2.0108244
• 摩尔折射率: 96.1751 cm^3
• 极化性: 36.893433 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -4.38
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3