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

• ChemBase编号: 550069
• 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(nc(c1)C)N)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1cc(C)nc(n1)N)nc[nH]2
• InChI: InChI=1S/C18H25N7O2/c1-12-9-14(23-17(19)22-12)24-7-4-18(5-8-24)16-13(20-11-21-16)3-6-25(18)15(26)10-27-2/h9,11H,3-8,10H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: INMAWXNDBOGPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-amino-6-methylpyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(2-amino-6-methylpyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 4-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349967
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8370898
• LogD (pH = 7.4): -1.2595252
• Log P: -0.54014367
• 摩尔折射率: 103.2605 cm^3
• 极化性: 37.897205 Å^3
• 极化表面积: 113.26 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: 2
• Log P: 0.13
• LOG S: -3.33
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 3