N-[(3-fluorophenyl)methyl]-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 714307
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O2S/c1-11-14-16(20-6-7-25-2)22-10-23-18(14)26-15(11)17(24)21-9-12-4-3-5-13(19)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,21,24)(H,20,22,23)
• InChIKey: FEILLRKTBKFGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-fluorobenzyl)-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5689
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8993368
• LogD (pH = 7.4): 2.9008157
• Log P: 2.9008346
• 摩尔折射率: 101.1952 cm^3
• 极化性: 37.1709 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.09
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6