7-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 363008
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c12scc(c2ncnc1N[C@H]1CC[C@H](n2cnnc2)CC1)C
• Canonical SMILES: Cc1csc2c1ncnc2N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C15H18N6S/c1-10-6-22-14-13(10)16-7-17-15(14)20-11-2-4-12(5-3-11)21-8-18-19-9-21/h6-9,11-12H,2-5H2,1H3,(H,16,17,20)/t11-,12-
• InChIKey: BLOIIDZJYJSHQB-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 7-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine
• 别名: 7-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.339926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9345676
• LogD (pH = 7.4): 1.9413103
• Log P: 1.941397
• 摩尔折射率: 89.787 cm^3
• 极化性: 33.382164 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.26
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3