N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 745061
• 分子式: C18H22N4O2S2
• 平均质量: 390.52288
• 单一同位素质量: 390.11841796
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)C)C)C(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)(C)C
• InChI: InChI=1S/C18H22N4O2S2/c1-10-13-15(21-11(2)12-6-5-7-25-12)19-9-20-17(13)26-14(10)16(24)22-18(3,4)8-23/h5-7,9,11,23H,8H2,1-4H3,(H,22,24)(H,19,20,21)
• InChIKey: ADLFTPCRPFFNEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-5-methyl-4-{[1-(2-thienyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.493819
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1402764
• LogD (pH = 7.4): 3.1415975
• Log P: 3.1416144
• 摩尔折射率: 106.5933 cm^3
• 极化性: 39.759964 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.82
• LOG S: -4.91
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6