N-ethyl-5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 397160
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c1(ncc(CN2CCC3(CC(CN(C3)C)c3ccccc3)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H33N5/c1-3-24-22-25-14-19(15-26-22)16-28-11-9-23(10-12-28)13-21(17-27(2)18-23)20-7-5-4-6-8-20/h4-8,14-15,21H,3,9-13,16-18H2,1-2H3,(H,24,25,26)
• InChIKey: IGSKFHQVSTXWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)pyrimidin-2-amine
• 别名: N-ethyl-5-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0685754
• LogD (pH = 7.4): -0.12461369
• Log P: 2.8347247
• 摩尔折射率: 118.2566 cm^3
• 极化性: 44.75415 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.62
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5