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

• ChemBase编号: 827659
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nc(ccn1)NC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1nccc(n1)NC)nc[nH]2
• InChI: InChI=1S/C18H25N7O2/c1-19-14-3-7-20-17(23-14)24-9-5-18(6-10-24)16-13(21-12-22-16)4-8-25(18)15(26)11-27-2/h3,7,12H,4-6,8-11H2,1-2H3,(H,21,22)(H,19,20,23)
• InChIKey: UQMAHDFAYAUNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[4-(methylamino)pyrimidin-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-(methylamino)pyrimidin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.3499565
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0529692
• LogD (pH = 7.4): -0.5411758
• Log P: -0.36980978
• 摩尔折射率: 104.1624 cm^3
• 极化性: 37.972103 Å^3
• 极化表面积: 99.27 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: 2
• Log P: 1.56
• LOG S: -3.24
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 4