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

• ChemBase编号: 855205
• 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)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C21H23FN4O2S/c1-13-17-19(24-11-16-6-3-9-28-16)25-12-26-21(17)29-18(13)20(27)23-8-7-14-4-2-5-15(22)10-14/h2,4-5,10,12,16H,3,6-9,11H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: DDCRFCLRIHIXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(3-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: 14.625139
• 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: 41.95292 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