1-ethyl-4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperazin-2-one

• ChemBase编号: 606268
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: C1(=O)N(CCN(C1)Cc1cnc(nc1)NCC1OCCC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C16H25N5O2/c1-2-21-6-5-20(12-15(21)22)11-13-8-17-16(18-9-13)19-10-14-4-3-7-23-14/h8-9,14H,2-7,10-12H2,1H3,(H,17,18,19)
• InChIKey: CSOMMBDSPKBBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-ethyl-4-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperazin-2-one
• 别名: 1-ethyl-4-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.629148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37319192
• LogD (pH = 7.4): -0.13901486
• Log P: -0.13503876
• 摩尔折射率: 90.1393 cm^3
• 极化性: 33.76525 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6