2-methoxy-1-[1'-(4-methylpyrimidin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 397827
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nc(ccn1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1nccc(n1)C)nc[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-13-3-7-19-17(22-13)23-9-5-18(6-10-23)16-14(20-12-21-16)4-8-24(18)15(25)11-26-2/h3,7,12H,4-6,8-11H2,1-2H3,(H,20,21)
• InChIKey: JAPRBYRVZLPOLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7783288
• LogD (pH = 7.4): -0.3180019
• Log P: -0.30567527
• 摩尔折射率: 98.2466 cm^3
• 极化性: 36.74545 Å^3
• 极化表面积: 87.24 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: 1
• Log P: 1.14
• LOG S: -2.77
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3