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

• ChemBase编号: 735156
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1nc(nc(c1C)C)N(C)C)nc[nH]2
• InChI: InChI=1S/C20H31N7/c1-6-27-10-7-16-17(22-13-21-16)20(27)8-11-26(12-9-20)18-14(2)15(3)23-19(24-18)25(4)5/h13H,6-12H2,1-5H3,(H,21,22)
• InChIKey: NTAFWIRHHWZZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: 4-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-N,N,5,6-tetramethylpyrimidin-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): -1.4965676
• LogD (pH = 7.4): 1.3333843
• Log P: 2.2142828
• 摩尔折射率: 112.0539 cm^3
• 极化性: 40.994236 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: 2.97
• LOG S: -3.42
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 3