N-methyl-5-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]furan-2-carboxamide

• ChemBase编号: 854285
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: c1(c2c(nc(n1)C)ccs2)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H14N4O2S/c1-8-17-10-5-6-21-12(10)13(18-8)16-7-9-3-4-11(20-9)14(19)15-2/h3-6H,7H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: BCWBNGUIZKMWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]furan-2-carboxamide
• 别名: N-methyl-5-{[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.798983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5718415
• LogD (pH = 7.4): 1.6533028
• Log P: 1.6544483
• 摩尔折射率: 81.6782 cm^3
• 极化性: 30.619883 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.0
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4