5-ethyl-6-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 715847
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12c(c(c(s1)C)CC)c(ncn2)NCc1n2c(nn1)CCCC2
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H20N6S/c1-3-11-10(2)23-16-14(11)15(18-9-19-16)17-8-13-21-20-12-6-4-5-7-22(12)13/h9H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: IGTORNDILPWDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-6-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-ethyl-6-methyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.6

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.892111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.693225
• LogD (pH = 7.4): 2.701236
• Log P: 2.7013392
• 摩尔折射率: 95.1651 cm^3
• 极化性: 34.412533 Å^3
• 极化表面积: 68.52 Å^2