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

• ChemBase编号: 847669
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C16H22N4O3S/c1-10-12-14(18-8-11-4-3-6-23-11)19-9-20-16(12)24-13(10)15(21)17-5-7-22-2/h9,11H,3-8H2,1-2H3,(H,17,21)(H,18,19,20)
• InChIKey: OSYVPCQANVLXFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4507574
• LogD (pH = 7.4): 1.4522299
• Log P: 1.4522487
• 摩尔折射率: 94.6209 cm^3
• 极化性: 35.25696 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -4.24
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6