N-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 833273
• 分子式: C21H23FN4O2S
• 平均质量: 414.4963232
• 单一同位素质量: 414.15257522
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C21H23FN4O2S/c1-13-17-19(24-11-16-3-2-10-28-16)25-12-26-21(17)29-18(13)20(27)23-9-8-14-4-6-15(22)7-5-14/h4-7,12,16H,2-3,8-11H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: MHGAEWFEXOFHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.62514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.653568
• LogD (pH = 7.4): 3.6550417
• Log P: 3.6550605
• 摩尔折射率: 113.1614 cm^3
• 极化性: 41.95293 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 3.97
• LOG S: -6.52
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7