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

• ChemBase编号: 598426
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)C1CCCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-13-16-18(21-11-15-9-6-10-26-15)22-12-23-19(16)27-17(13)20(25)24(2)14-7-4-3-5-8-14/h12,14-15H,3-11H2,1-2H3,(H,21,22,23)
• InChIKey: RXNMZYSCRBCKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.519106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5207
• LogD (pH = 7.4): 3.5221522
• Log P: 3.5221708
• 摩尔折射率: 109.4883 cm^3
• 极化性: 41.153828 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.39
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5