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

• ChemBase编号: 456621
• 分子式: C21H25N5OS2
• 平均质量: 427.5861
• 单一同位素质量: 427.15005245
• SMILES: c1(c(c2c(s1)ncnc2NCCC1=CCCCC1)C)C(=O)NC(c1nccs1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCC1=CCCCC1)ncn2)NC(c1nccs1)C
• InChI: InChI=1S/C21H25N5OS2/c1-13-16-18(22-9-8-15-6-4-3-5-7-15)24-12-25-21(16)29-17(13)19(27)26-14(2)20-23-10-11-28-20/h6,10-12,14H,3-5,7-9H2,1-2H3,(H,26,27)(H,22,24,25)
• InChIKey: SMBSKMHIFVLQGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.446245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.179426
• LogD (pH = 7.4): 4.1811285
• Log P: 4.1811504
• 摩尔折射率: 120.2376 cm^3
• 极化性: 44.637424 Å^3
• 极化表面积: 79.8 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: 4.59
• LOG S: -6.84
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7