1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 823714
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)CC1Oc2c(C1)c(C)nc(n2)C
• InChI: InChI=1S/C15H23N3O3/c1-10-13-7-12(21-14(13)17-11(2)16-10)8-18-5-3-15(20,9-19)4-6-18/h12,19-20H,3-9H2,1-2H3
• InChIKey: GXFDETFQPGACKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4150867
• LogD (pH = 7.4): -0.70766836
• Log P: -0.266231
• 摩尔折射率: 79.62 cm^3
• 极化性: 30.582787 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -0.08
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3