4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 680284
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C(c1nocc1)C
• InChI: InChI=1S/C22H27N5O2S/c1-14-18-20(23-11-9-16-7-5-4-6-8-16)24-13-25-21(18)30-19(14)22(28)27(3)15(2)17-10-12-29-26-17/h7,10,12-13,15H,4-6,8-9,11H2,1-3H3,(H,23,24,25)
• InChIKey: XIURVDNLAKNNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N-[1-(3-isoxazolyl)ethyl]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.03285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.117349
• LogD (pH = 7.4): 4.118865
• Log P: 4.1188846
• 摩尔折射率: 121.5187 cm^3
• 极化性: 44.683533 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 4.13
• LOG S: -5.76
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7