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

• ChemBase编号: 572095
• 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)NCc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)C
• InChI: InChI=1S/C21H23FN4O2S/c1-12-5-6-15(22)8-14(12)9-24-20(27)18-13(2)17-19(25-11-26-21(17)29-18)23-10-16-4-3-7-28-16/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3,(H,24,27)(H,23,25,26)
• InChIKey: YZKNPBJEAXNCJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.577295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8783314
• LogD (pH = 7.4): 3.8798018
• Log P: 3.8798206
• 摩尔折射率: 113.4476 cm^3
• 极化性: 41.87648 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.29
• LOG S: -6.36
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6