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

• ChemBase编号: 788643
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(c1nc(C3CCCC3)ccn1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)c1nccc(n1)C1CCCC1)nc[nH]2
• InChI: InChI=1S/C20H28N6/c1-25-11-7-17-18(23-14-22-17)20(25)8-12-26(13-9-20)19-21-10-6-16(24-19)15-4-2-3-5-15/h6,10,14-15H,2-5,7-9,11-13H2,1H3,(H,22,23)
• InChIKey: YABRMHRKODTDKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62942165
• LogD (pH = 7.4): 2.0044413
• Log P: 2.3104856
• 摩尔折射率: 104.1232 cm^3
• 极化性: 39.205883 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.5
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2