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

• ChemBase编号: 838287
• 分子式: C20H20F2N4O2S
• 平均质量: 418.4602064
• 单一同位素质量: 418.12750334
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C20H20F2N4O2S/c1-11-16-18(23-9-14-3-2-6-28-14)25-10-26-20(16)29-17(11)19(27)24-8-12-4-5-13(21)7-15(12)22/h4-5,7,10,14H,2-3,6,8-9H2,1H3,(H,24,27)(H,23,25,26)
• InChIKey: OQXACTGFZKRISZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.507612
• LogD (pH = 7.4): 3.5090823
• Log P: 3.5091012
• 摩尔折射率: 108.6228 cm^3
• 极化性: 39.861397 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: 3.99
• LOG S: -6.27
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6