5,6-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 457359
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H18N6S/c1-4-5-20-8-18-19-11(20)6-15-13-12-9(2)10(3)21-14(12)17-7-16-13/h7-8H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: FBOLLDZVFGPIGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.91
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3333445
• LogD (pH = 7.4): 2.3413613
• Log P: 2.3414645
• 摩尔折射率: 87.8997 cm^3
• 极化性: 31.537136 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: 1.8
• LOG S: -2.94
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5