1-(1'-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase编号: 537909
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1cnc(nc1)NCCC)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H29N7O/c1-3-7-21-19-22-11-16(12-23-19)13-26-9-5-20(6-10-26)18-17(24-14-25-18)4-8-27(20)15(2)28/h11-12,14H,3-10,13H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: WCJNJOVXNAJNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 1-(1'-{[2-(propylamino)pyrimidin-5-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 5-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349856
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.263338
• LogD (pH = 7.4): -0.42458516
• Log P: -0.07746252
• 摩尔折射率: 110.7822 cm^3
• 极化性: 41.30564 Å^3
• 极化表面积: 90.04 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: 2
• Log P: 0.07
• LOG S: -3.37
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5