4-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 757640
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1nc(nc(c1)C(C)C)N)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc(nc(n1)N)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H29N7O/c1-4-27-8-5-14-17(23-12-22-14)20(27)6-9-26(10-7-20)18(28)16-11-15(13(2)3)24-19(21)25-16/h11-13H,4-10H2,1-3H3,(H,22,23)(H2,21,24,25)
• InChIKey: YXAIPGMYKSDGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-isopropylpyrimidin-2-amine
• 别名: 4-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.955126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.92223805
• LogD (pH = 7.4): 0.5426948
• Log P: 0.9887549
• 摩尔折射率: 110.2436 cm^3
• 极化性: 40.949936 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.0
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3