4-(cyclopentylamino)-N-[(3-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 546220
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: c12c(c(sc1ncnc2NC1CCCC1)C(=O)NCc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCC1
• InChI: InChI=1S/C20H21FN4OS/c1-12-16-18(25-15-7-2-3-8-15)23-11-24-20(16)27-17(12)19(26)22-10-13-5-4-6-14(21)9-13/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: NVCAKBHYJIFOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopentylamino)-N-[(3-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(cyclopentylamino)-N-[(3-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(cyclopentylamino)-N-(3-fluorobenzyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.568787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.301038
• LogD (pH = 7.4): 4.3024936
• Log P: 4.302512
• 摩尔折射率: 106.5649 cm^3
• 极化性: 39.395584 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.86
• LOG S: -6.37
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5