N-ethyl-2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyrimidin-4-amine

• ChemBase编号: 615554
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(ccn1)NCC)CC2
• Canonical SMILES: CCNc1ccnc(n1)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C20H31N7/c1-4-21-17-5-9-22-19(25-17)26-11-7-20(8-12-26)18-16(23-14-24-18)6-10-27(20)13-15(2)3/h5,9,14-15H,4,6-8,10-13H2,1-3H3,(H,23,24)(H,21,22,25)
• InChIKey: KQKIAJBNLQQMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyrimidin-4-amine
• 别名: N-ethyl-2-(5-isobutyl-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: 12.955416
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3386545
• LogD (pH = 7.4): 1.164673
• Log P: 2.1785285
• 摩尔折射率: 111.9306 cm^3
• 极化性: 41.149227 Å^3
• 极化表面积: 72.97 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: 4.06
• LOG S: -4.35
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 5