2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 638975
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c12n(nc(n1)CC(=O)N1CCC3(c4c([nH]cn4)CCN3C)CC1)c(cc(n2)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C20H26N8O/c1-13-10-14(2)28-19(23-13)24-16(25-28)11-17(29)27-8-5-20(6-9-27)18-15(21-12-22-18)4-7-26(20)3/h10,12H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: LYIHDLXWGCQVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5918484
• LogD (pH = 7.4): -0.10910178
• Log P: 0.24376109
• 摩尔折射率: 121.7638 cm^3
• 极化性: 41.0931 Å^3
• 极化表面积: 95.31 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.65
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 2