N-butyl-4-{[(3-fluorophenyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 346648
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(F)ccc1)C)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1)F
• InChI: InChI=1S/C19H21FN4OS/c1-3-4-8-21-18(25)16-12(2)15-17(23-11-24-19(15)26-16)22-10-13-6-5-7-14(20)9-13/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: REOFLCVOPVVPDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.270271
• LogD (pH = 7.4): 4.271691
• Log P: 4.271709
• 摩尔折射率: 104.0253 cm^3
• 极化性: 38.279934 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 4.45
• LOG S: -6.25
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5