1'-[(2-ethylpyrimidin-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 411788
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(CC2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H32N6/c1-4-20-23-10-5-18(26-20)15-27-13-8-22(9-14-27)21-19(24-16-25-21)7-12-28(22)11-6-17(2)3/h5-6,10,16H,4,7-9,11-15H2,1-3H3,(H,24,25)
• InChIKey: PUCQNJOEUCQWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(2-ethylpyrimidin-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(2-ethylpyrimidin-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2-ethylpyrimidin-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0800596
• LogD (pH = 7.4): 1.48332
• Log P: 2.11296
• 摩尔折射率: 114.9459 cm^3
• 极化性: 43.771465 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 1.37
• LOG S: -2.14
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5