N-[(2,3-difluorophenyl)methyl]-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 861381
• 分子式: C17H16F2N4OS
• 平均质量: 362.3969464
• 单一同位素质量: 362.10128859
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCc1c(c(F)ccc1)F
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C17H16F2N4OS/c1-3-20-15-12-9(2)14(25-17(12)23-8-22-15)16(24)21-7-10-5-4-6-11(18)13(10)19/h4-6,8H,3,7H2,1-2H3,(H,21,24)(H,20,22,23)
• InChIKey: WYFWODLHPFQQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2,3-difluorobenzyl)-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.476179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4457424
• LogD (pH = 7.4): 3.4473002
• Log P: 3.44732
• 摩尔折射率: 95.1167 cm^3
• 极化性: 34.350147 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.99
• LOG S: -6.29
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3