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

• ChemBase编号: 678922
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1nc(nc(c1)C)N)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1cc(C)nc(n1)N)nc[nH]2
• InChI: InChI=1S/C19H29N7/c1-3-4-8-26-9-5-15-17(22-13-21-15)19(26)6-10-25(11-7-19)16-12-14(2)23-18(20)24-16/h12-13H,3-11H2,1-2H3,(H,21,22)(H2,20,23,24)
• InChIKey: ASKRMLMBLWENBB-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}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-6-methylpyrimidin-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)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.955387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6029663
• LogD (pH = 7.4): 0.10012628
• Log P: 1.7309825
• 摩尔折射率: 106.4095 cm^3
• 极化性: 39.23091 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: 2.28
• LOG S: -2.73
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 4