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

• ChemBase编号: 790252
• 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(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)C
• InChI: InChI=1S/C22H27N5OS2/c1-14-18-20(23-10-9-16-7-5-4-6-8-16)24-13-25-21(18)30-19(14)22(28)27(3)11-17-12-29-15(2)26-17/h7,12-13H,4-6,8-11H2,1-3H3,(H,23,24,25)
• InChIKey: LZBCTSBODJKIBK-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-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.033102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9649124
• LogD (pH = 7.4): 3.9674006
• Log P: 3.9674325
• 摩尔折射率: 125.2319 cm^3
• 极化性: 46.39158 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: 4.69
• LOG S: -5.98
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7