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

• ChemBase编号: 637163
• 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(F)cccc1F
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCc1c(F)cccc1F
• InChI: InChI=1S/C20H20F2N4O2S/c1-11-16-18(23-8-12-4-3-7-28-12)25-10-26-20(16)29-17(11)19(27)24-9-13-14(21)5-2-6-15(13)22/h2,5-6,10,12H,3-4,7-9H2,1H3,(H,24,27)(H,23,25,26)
• InChIKey: QFOCYLSDKXPGSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.289188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5076122
• LogD (pH = 7.4): 3.5090818
• Log P: 3.5091012
• 摩尔折射率: 108.6228 cm^3
• 极化性: 39.86125 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: -6.13
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6