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

• ChemBase编号: 564751
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NC(C)(C)C
• InChI: InChI=1S/C17H20N4O2S/c1-10-12-14(18-8-11-6-5-7-23-11)19-9-20-16(12)24-13(10)15(22)21-17(2,3)4/h5-7,9H,8H2,1-4H3,(H,21,22)(H,18,19,20)
• InChIKey: WTTASXPKPCOQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.841831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9179392
• LogD (pH = 7.4): 2.9192972
• Log P: 2.9193146
• 摩尔折射率: 96.1318 cm^3
• 极化性: 35.493847 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: 3.13
• LOG S: -4.92
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5