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

• ChemBase编号: 748931
• 分子式: C22H27N5OS2
• 平均质量: 441.61268
• 单一同位素质量: 441.16570251
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C(c1nccs1)C
• InChI: InChI=1S/C22H27N5OS2/c1-14-17-19(23-10-9-16-7-5-4-6-8-16)25-13-26-21(17)30-18(14)22(28)27(3)15(2)20-24-11-12-29-20/h7,11-13,15H,4-6,8-10H2,1-3H3,(H,23,25,26)
• InChIKey: AQMMZZNRYNZVNM-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-(1,3-thiazol-2-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-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N,5-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.03281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4031243
• LogD (pH = 7.4): 4.404805
• Log P: 4.4048266
• 摩尔折射率: 125.1343 cm^3
• 极化性: 46.474445 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 4.5
• LOG S: -6.04
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7