N-(furan-2-ylmethyl)-5-methyl-4-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 769682
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: c1(c(c2c(s1)ncnc2NC)C)C(=O)NCc1occc1
• Canonical SMILES: CNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccco1
• InChI: InChI=1S/C14H14N4O2S/c1-8-10-12(15-2)17-7-18-14(10)21-11(8)13(19)16-6-9-4-3-5-20-9/h3-5,7H,6H2,1-2H3,(H,16,19)(H,15,17,18)
• InChIKey: SHNKHBDSAQSQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-methyl-4-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-methyl-4-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-furylmethyl)-5-methyl-4-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.395241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8636863
• LogD (pH = 7.4): 1.8653338
• Log P: 1.8653549
• 摩尔折射率: 82.3262 cm^3
• 极化性: 29.994608 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: 2.42
• LOG S: -3.93
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 3