2-({6-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 608587
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(c2cc(ncn2)NCCO)CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1ncnc(c1)NCCO
• InChI: InChI=1S/C18H27N5O3/c1-14-2-3-16(26-14)12-22-6-7-23(11-15(22)4-8-24)18-10-17(19-5-9-25)20-13-21-18/h2-3,10,13,15,24-25H,4-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: QIFWUFAVBVLXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-{4-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.420948
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.6015968
• LogD (pH = 7.4): 0.030352868
• Log P: 0.39039594
• 摩尔折射率: 103.2952 cm^3
• 极化性: 37.677746 Å^3
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.31
• LOG S: -1.95
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 8