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

• ChemBase编号: 463646
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H33N7/c1-4-22-20-23-11-17(12-24-20)14-27-9-6-21(7-10-27)19-18(25-15-26-19)5-8-28(21)13-16(2)3/h11-12,15-16H,4-10,13-14H2,1-3H3,(H,25,26)(H,22,23,24)
• InChIKey: HDNZYMZMIWPRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]pyrimidin-2-amine
• 别名: N-ethyl-5-[(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 摩尔折射率: 115.7312 cm^3
• 极化性: 43.37981 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.955036
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2551582
• LogD (pH = 7.4): 0.42207524
• Log P: 1.417424

Provided by Chembridge

• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.19