6-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidine-2,4-diamine

• ChemBase编号: 756496
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)cc(nc1N)N
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1cc(N)nc(n1)N)c1ccccc1
• InChI: InChI=1S/C21H30N6/c1-2-26-14-17(16-6-4-3-5-7-16)13-21(15-26)8-10-27(11-9-21)19-12-18(22)24-20(23)25-19/h3-7,12,17H,2,8-11,13-15H2,1H3,(H4,22,23,24,25)
• InChIKey: HDHYDIDCVYJVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyrimidine-2,4-diamine
• 别名: 6-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.08249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8013967
• LogD (pH = 7.4): 0.5050155
• Log P: 3.0596569
• 摩尔折射率: 113.9765 cm^3
• 极化性: 41.79622 Å^3
• 极化表面积: 84.3 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -3.57
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3