2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-5-fluoro-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 492334
• 分子式: C18H26FN7
• 平均质量: 359.4443432
• 单一同位素质量: 359.22337209
• SMILES: n1c(N2CCC3(c4c([nH]cn4)CCN3CC)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1ncc(c(n1)N(C)C)F)nc[nH]2
• InChI: InChI=1S/C18H26FN7/c1-4-26-8-5-14-15(22-12-21-14)18(26)6-9-25(10-7-18)17-20-11-13(19)16(23-17)24(2)3/h11-12H,4-10H2,1-3H3,(H,21,22)
• InChIKey: QIWAYSGKIKIMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: 2-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29264182
• LogD (pH = 7.4): 1.2648014
• Log P: 1.712193
• 摩尔折射率: 102.6376 cm^3
• 极化性: 37.16045 Å^3
• 极化表面积: 64.18 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.79
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 3