2-methyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 788794
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c1(c2c(nc(n1)C)scc2)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1nc(NC(c2ccccc2)CCn2cncn2)c2c(n1)scc2
• InChI: InChI=1S/C18H18N6S/c1-13-21-17(15-8-10-25-18(15)22-13)23-16(14-5-3-2-4-6-14)7-9-24-12-19-11-20-24/h2-6,8,10-12,16H,7,9H2,1H3,(H,21,22,23)
• InChIKey: NFRIZCRJCKEABS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.305067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0704865
• LogD (pH = 7.4): 3.1903195
• Log P: 3.192089
• 摩尔折射率: 112.4614 cm^3
• 极化性: 37.5109 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.7
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6