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

• ChemBase编号: 657220
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(c(nc2c1ncc(C(=O)N1CC(C1)c1ncccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H18N6O/c1-2-23-15-14(21-17(23)18)7-11(8-20-15)16(24)22-9-12(10-22)13-5-3-4-6-19-13/h3-8,12H,2,9-10H2,1H3,(H2,18,21)
• InChIKey: PYGFQFHRMMFDTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6805932
• LogD (pH = 7.4): 0.7482709
• Log P: 0.7491716
• 摩尔折射率: 90.1758 cm^3
• 极化性: 34.15723 Å^3
• 极化表面积: 89.93 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: 1
• Log P: -0.91
• LOG S: -0.63
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3