3-ethyl-6-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 522788
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC3(C=Cc4c3cccc4)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H23N5O/c1-2-27-19-18(25-21(27)23)13-16(14-24-19)20(28)26-11-9-22(10-12-26)8-7-15-5-3-4-6-17(15)22/h3-8,13-14H,2,9-12H2,1H3,(H2,23,25)
• InChIKey: NYQVQCALSKEAIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.449198
• LogD (pH = 7.4): 2.484336
• Log P: 2.4848044
• 摩尔折射率: 111.0713 cm^3
• 极化性: 41.51892 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.74
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2