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

• ChemBase编号: 520526
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cnc(nc1)NC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1)NC)nc[nH]2
• InChI: InChI=1S/C20H29N7O/c1-3-4-8-27-9-5-16-17(25-14-24-16)20(27)6-10-26(11-7-20)18(28)15-12-22-19(21-2)23-13-15/h12-14H,3-11H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: NISSXPQGDJRJRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954823
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8976595
• LogD (pH = 7.4): -0.33381498
• Log P: 0.49680746
• 摩尔折射率: 111.4411 cm^3
• 极化性: 41.02274 Å^3
• 极化表面积: 90.04 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.48
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5