4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 659395
• 分子式: C23H28FN5OS
• 平均质量: 441.5647232
• 单一同位素质量: 441.19985976
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1sc2c(c1C)c(NCCc1ccccc1F)ncn2
• InChI: InChI=1S/C23H28FN5OS/c1-15-19-21(25-11-9-16-6-3-4-8-18(16)24)27-14-28-23(19)31-20(15)22(30)26-12-10-17-7-5-13-29(17)2/h3-4,6,8,14,17H,5,7,9-13H2,1-2H3,(H,26,30)(H,25,27,28)
• InChIKey: BTRVJQCAJPXTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(2-fluorophenyl)ethyl]amino}-5-methyl-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46828872
• LogD (pH = 7.4): 1.9238675
• Log P: 3.7806401
• 摩尔折射率: 125.0024 cm^3
• 极化性: 46.362095 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.76
• LOG S: -5.62
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8