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

• ChemBase编号: 658125
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccco1)NC1CCCCC1
• InChI: InChI=1S/C19H22N4O2S/c1-12-15-17(20-10-14-8-5-9-25-14)21-11-22-19(15)26-16(12)18(24)23-13-6-3-2-4-7-13/h5,8-9,11,13H,2-4,6-7,10H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: UTYSUFULRXYMFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.722498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6632483
• LogD (pH = 7.4): 3.664608
• Log P: 3.6646254
• 摩尔折射率: 103.3404 cm^3
• 极化性: 38.44476 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: 3.93
• LOG S: -5.48
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5