3-ethyl-6-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 648917
• 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)N1Cc3c(CC1)nccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C17H18N6O/c1-2-23-15-14(21-17(23)18)8-12(9-20-15)16(24)22-7-5-13-11(10-22)4-3-6-19-13/h3-4,6,8-9H,2,5,7,10H2,1H3,(H2,18,21)
• InChIKey: VLGPHGWNJOKMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-3-ethylimidazo[4,5-b]pyridin-2-amine
• 别名: 6-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-3-ethyl-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): 0.6611814
• LogD (pH = 7.4): 0.7188429
• Log P: 0.71960676
• 摩尔折射率: 90.6425 cm^3
• 极化性: 34.153133 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -0.74
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 2