N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 693007
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12c(sc(c2C)C)ncnc1NC(c1ncnn1CC)C1CC1
• Canonical SMILES: CCn1ncnc1C(C1CC1)Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H20N6S/c1-4-22-15(18-8-20-22)13(11-5-6-11)21-14-12-9(2)10(3)23-16(12)19-7-17-14/h7-8,11,13H,4-6H2,1-3H3,(H,17,19,21)
• InChIKey: QREVJJSPJZMHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.183616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4005032
• LogD (pH = 7.4): 3.4079657
• Log P: 3.4080617
• 摩尔折射率: 105.0728 cm^3
• 极化性: 34.48014 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.15
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5