4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 328090
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: n1c(N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)cc(nc1NC)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)c1cc(C)nc(n1)NC)c1ccccc1
• InChI: InChI=1S/C23H33N5/c1-4-27-16-20(19-8-6-5-7-9-19)15-23(17-27)10-12-28(13-11-23)21-14-18(2)25-22(24-3)26-21/h5-9,14,20H,4,10-13,15-17H2,1-3H3,(H,24,25,26)
• InChIKey: VOBRQEQQYJVEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,6-dimethylpyrimidin-2-amine
• 别名: 4-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.997744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5095577
• LogD (pH = 7.4): 0.7633527
• Log P: 3.7271993
• 摩尔折射率: 119.0475 cm^3
• 极化性: 44.27735 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.1
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4