N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 669692
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1cnc(nc1O)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-18-8-14(16(22)19-11)15(21)17-6-7-24-10-13-5-4-12(23-13)9-20(2)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,21)(H,18,19,22)
• InChIKey: PIGUUPOOZQNIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.96144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90509874
• LogD (pH = 7.4): 0.87571716
• Log P: 1.6390312
• 摩尔折射率: 96.369 cm^3
• 极化性: 35.883648 Å^3
• 极化表面积: 91.49 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: 2
• Log P: 0.97
• LOG S: -2.58
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8