2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 395162
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(N2CCN(CC(=O)N3CCCC3)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-2-14-11-17-16(18-12-14)21-9-7-19(8-10-21)13-15(22)20-5-3-4-6-20/h11-12H,2-10,13H2,1H3
• InChIKey: HHDPBMYRUWNEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• 别名: 5-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39824894
• LogD (pH = 7.4): 1.1400614
• Log P: 1.1658653
• 摩尔折射率: 88.0304 cm^3
• 极化性: 32.98197 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4