N,N-dimethyl-5-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]pyridin-2-amine

• ChemBase编号: 696563
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(CC2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1ccc(nc1)N(C)C)nc[nH]2)C
• InChI: InChI=1S/C22H34N6/c1-17(2)14-28-10-7-19-21(25-16-24-19)22(28)8-11-27(12-9-22)15-18-5-6-20(23-13-18)26(3)4/h5-6,13,16-17H,7-12,14-15H2,1-4H3,(H,24,25)
• InChIKey: BJBWWJMQVRBFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]pyridin-2-amine
• 别名: 5-[(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.955423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5401696
• LogD (pH = 7.4): 1.2570755
• Log P: 2.3173912
• 摩尔折射率: 116.7637 cm^3
• 极化性: 44.278713 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.75
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 5