N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 443399
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(c(nc2c1nccc2)CNC1CC2(OCC1)CCOCC2)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC2CCOC3(C2)CCOCC3)nc2c1nccc2)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)5-10-25-19(24-18-4-3-9-22-20(18)25)15-23-17-6-11-27-21(14-17)7-12-26-13-8-21/h3-4,9,16-17,23H,5-8,10-15H2,1-2H3
• InChIKey: UJOSBDMXAZBGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0792762
• LogD (pH = 7.4): 0.59572893
• Log P: 1.721544
• 摩尔折射率: 105.4987 cm^3
• 极化性: 42.08547 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.33
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6