6-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 828462
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2cnc(nc2)c2occc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H21N5O2/c1-13-22-16(8-18(25)23-13)15-4-2-6-24(12-15)11-14-9-20-19(21-10-14)17-5-3-7-26-17/h3,5,7-10,15H,2,4,6,11-12H2,1H3,(H,22,23,25)
• InChIKey: KYIDRQDAGXULIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60772455
• LogD (pH = 7.4): 2.343442
• Log P: 2.8837461
• 摩尔折射率: 108.8838 cm^3
• 极化性: 37.639008 Å^3
• 极化表面积: 88.17 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: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.13
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 4