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

• ChemBase编号: 690496
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nc(nc(c1)C(C)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1cc(nc(n1)C)C(C)C)nc[nH]2
• InChI: InChI=1S/C21H30N6O2/c1-14(2)17-11-18(25-15(3)24-17)26-9-6-21(7-10-26)20-16(22-13-23-20)5-8-27(21)19(28)12-29-4/h11,13-14H,5-10,12H2,1-4H3,(H,22,23)
• InChIKey: NZLQJYBBUGMDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-[1'-(6-isopropyl-2-methylpyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(6-isopropyl-2-methylpyrimidin-4-yl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32852763
• LogD (pH = 7.4): 1.2386131
• Log P: 1.3261235
• 摩尔折射率: 112.4399 cm^3
• 极化性: 42.171074 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.11
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4