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

• ChemBase编号: 780369
• 分子式: C20H21FN4O2S
• 平均质量: 400.4697432
• 单一同位素质量: 400.13692515
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCc1ccccc1F
• InChI: InChI=1S/C20H21FN4O2S/c1-12-16-18(22-10-14-6-4-8-27-14)24-11-25-20(16)28-17(12)19(26)23-9-13-5-2-3-7-15(13)21/h2-3,5,7,11,14H,4,6,8-10H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: WFHIKVYBGSUKRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3649101
• LogD (pH = 7.4): 3.3663805
• Log P: 3.3663993
• 摩尔折射率: 108.4064 cm^3
• 极化性: 40.11832 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: 3.85
• LOG S: -5.91
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6