2-[4-(2-ethylpyrimidine-5-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 557964
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C18H24N4O3/c1-2-17-19-9-15(10-20-17)18(24)22-6-5-21(16(12-22)3-7-23)11-14-4-8-25-13-14/h4,8-10,13,16,23H,2-3,5-7,11-12H2,1H3
• InChIKey: DERATJHNUXVDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-ethylpyrimidine-5-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-ethylpyrimidine-5-carbonyl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-(3-furylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2053197
• LogD (pH = 7.4): 0.5968404
• Log P: 0.6275112
• 摩尔折射率: 94.8494 cm^3
• 极化性: 35.777615 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.46
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6