2-methoxy-1-{1'-[5-(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: 348101
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1c(C(C)C)cncn1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncncc1C(C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-14(2)15-10-21-12-24-19(15)25-8-5-20(6-9-25)18-16(22-13-23-18)4-7-26(20)17(27)11-28-3/h10,12-14H,4-9,11H2,1-3H3,(H,22,23)
• InChIKey: BSWSGFNLFSKRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[5-(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'-(5-isopropylpyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(5-isopropylpyrimidin-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: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13945445
• LogD (pH = 7.4): 0.7096213
• Log P: 0.7236352
• 摩尔折射率: 108.2134 cm^3
• 极化性: 40.41133 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: 0.9
• LOG S: -2.77
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4