N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 663799
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C17H21N5O2S/c1-21(2)10-13-4-5-14(24-13)12-25-9-7-18-16(23)15-11-22-8-3-6-19-17(22)20-15/h3-6,8,11H,7,9-10,12H2,1-2H3,(H,18,23)
• InChIKey: QUTOHFGLYQQUGL-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}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.443354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0864568
• LogD (pH = 7.4): -0.31615448
• Log P: 0.44626296
• 摩尔折射率: 101.1455 cm^3
• 极化性: 37.363605 Å^3
• 极化表面积: 75.67 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.69
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 8