N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 461669
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCCC1=CCCCC1
• InChI: InChI=1S/C21H28N4O2S/c1-14-17-19(23-12-16-8-5-11-27-16)24-13-25-21(17)28-18(14)20(26)22-10-9-15-6-3-2-4-7-15/h6,13,16H,2-5,7-12H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: FNRFOWDOESHSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.625302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5730505
• LogD (pH = 7.4): 3.574524
• Log P: 3.574543
• 摩尔折射率: 114.8504 cm^3
• 极化性: 42.746796 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: 4.43
• LOG S: -6.44
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7