2-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine

• ChemBase编号: 583848
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1nc(ccn1)N)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1nccc(n1)N)nc[nH]2
• InChI: InChI=1S/C18H27N7/c1-2-3-9-25-10-5-14-16(22-13-21-14)18(25)6-11-24(12-7-18)17-20-8-4-15(19)23-17/h4,8,13H,2-3,5-7,9-12H2,1H3,(H,21,22)(H2,19,20,23)
• InChIKey: LVGTXCLUGXJVFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8482525
• LogD (pH = 7.4): 0.66417646
• Log P: 1.5996124
• 摩尔折射率: 101.818 cm^3
• 极化性: 37.46825 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.18
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4