N-ethyl-4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 490171
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C15H16N4O2S/c1-3-16-14(20)12-9(2)11-13(18-8-19-15(11)22-12)17-7-10-5-4-6-21-10/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: TURYDSUYLGPZBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.622402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2207832
• LogD (pH = 7.4): 2.2221453
• Log P: 2.222163
• 摩尔折射率: 87.0748 cm^3
• 极化性: 31.82628 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.31
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4