3-ethyl-6-[4-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 821087
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(c3n[nH]cc3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N7O/c1-2-24-15-14(21-17(24)18)9-12(10-19-15)16(25)23-7-4-11(5-8-23)13-3-6-20-22-13/h3,6,9-11H,2,4-5,7-8H2,1H3,(H2,18,21)(H,20,22)
• InChIKey: LSEDPAJOWRSWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(1H-pyrazol-3-yl)piperidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(1H-pyrazol-3-yl)piperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 14.357473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81265277
• LogD (pH = 7.4): 0.84788084
• Log P: 0.84835047
• 摩尔折射率: 95.5301 cm^3
• 极化性: 35.559395 Å^3
• 极化表面积: 105.72 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: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.26
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3