2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)thiophen-3-amine

• ChemBase编号: 832662
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)c(ccs1)N
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1sccc1N)nc[nH]2
• InChI: InChI=1S/C17H23N5OS/c1-2-22-7-3-13-15(20-11-19-13)17(22)5-8-21(9-6-17)16(23)14-12(18)4-10-24-14/h4,10-11H,2-3,5-9,18H2,1H3,(H,19,20)
• InChIKey: UPPDOJAGOINSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)thiophen-3-amine
• IUPAC传统名: 2-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)thiophen-3-amine
• 别名: 2-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]thiophen-3-amine

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9112971
• LogD (pH = 7.4): 0.5649881
• Log P: 1.0356181
• 摩尔折射率: 97.1023 cm^3
• 极化性: 35.943623 Å^3
• 极化表面积: 78.25 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: 2
• Log P: 1.21
• LOG S: -2.75
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 2