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

• ChemBase编号: 437687
• 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)CC)CCN(Cc1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C20H29N7O/c1-3-17(28)27-8-5-16-18(25-14-24-16)20(27)6-9-26(10-7-20)13-15-11-22-19(21-4-2)23-12-15/h11-12,14H,3-10,13H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: HVJHCRKPWONJNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-(1'-{[2-(ethylamino)pyrimidin-5-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: N-ethyl-5-[(5-propionyl-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

• Acid pKa: 12.349889
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0854106
• LogD (pH = 7.4): -0.24662128
• Log P: 0.100550935
• 摩尔折射率: 110.8851 cm^3
• 极化性: 41.30565 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