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

• ChemBase编号: 355438
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(nc(cc1N1CCC2(c3c([nH]cn3)CCN2CC)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H31N7/c1-5-15-13-17(24-19(23-15)25(3)4)26-11-8-20(9-12-26)18-16(21-14-22-18)7-10-27(20)6-2/h13-14H,5-12H2,1-4H3,(H,21,22)
• InChIKey: OHXCGXTYJGJASD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3340683
• LogD (pH = 7.4): 1.485908
• Log P: 2.4013972
• 摩尔折射率: 111.6396 cm^3
• 极化性: 41.070507 Å^3
• 极化表面积: 64.18 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.48
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 4