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

• ChemBase编号: 333144
• 分子式: C18H24FN7O2
• 平均质量: 389.4272632
• 单一同位素质量: 389.19755126
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nc(c(cn1)F)NC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncc(c(n1)NC)F)nc[nH]2
• InChI: InChI=1S/C18H24FN7O2/c1-20-16-12(19)9-21-17(24-16)25-7-4-18(5-8-25)15-13(22-11-23-15)3-6-26(18)14(27)10-28-2/h9,11H,3-8,10H2,1-2H3,(H,22,23)(H,20,21,24)
• InChIKey: WRKRRQYCQRJBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[5-fluoro-4-(methylamino)pyrimidin-2-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'-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 5-fluoro-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: 12.349953
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.84264445
• LogD (pH = 7.4): -0.2416863
• Log P: -0.22710785
• 摩尔折射率: 104.3788 cm^3
• 极化性: 37.717815 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: 1.95
• LOG S: -3.7
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 4