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

• ChemBase编号: 849345
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1)C
• InChI: InChI=1S/C17H20N4O3S/c1-11-13-15(18-9-12-5-4-7-24-12)19-10-20-16(13)25-14(11)17(22)21(2)6-8-23-3/h4-5,7,10H,6,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: NDXKTHCAJXGDJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.228113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0406947
• LogD (pH = 7.4): 2.0420382
• Log P: 2.0420554
• 摩尔折射率: 98.2664 cm^3
• 极化性: 36.217197 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.46
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6