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

• ChemBase编号: 850248
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C20H23N5O2S/c1-12-5-3-6-14(25-12)9-22-19(26)17-13(2)16-18(23-11-24-20(16)28-17)21-10-15-7-4-8-27-15/h3,5-6,11,15H,4,7-10H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: PVDAWWFUYJOCTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1310332
• LogD (pH = 7.4): 2.217644
• Log P: 2.2188668
• 摩尔折射率: 110.1024 cm^3
• 极化性: 41.297596 Å^3
• 极化表面积: 89.03 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -5.75
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6