4-({5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N-methylpyridin-2-amine

• ChemBase编号: 721438
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)NC)nc[nH]2
• InChI: InChI=1S/C21H30N6O/c1-3-4-10-27-11-6-17-19(25-15-24-17)21(27)7-12-26(13-8-21)20(28)16-5-9-23-18(14-16)22-2/h5,9,14-15H,3-4,6-8,10-13H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: WOMOVZBTNKZGON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3705988
• LogD (pH = 7.4): 0.2765463
• Log P: 1.1183169
• 摩尔折射率: 112.9874 cm^3
• 极化性: 41.89935 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 1.63
• LOG S: -3.38
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5