N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 551599
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c1(c(nn(c1C)C)C)C(Nc1c2c(ncn1)scc2)C
• Canonical SMILES: CC(c1c(C)nn(c1C)C)Nc1ncnc2c1ccs2
• InChI: InChI=1S/C14H17N5S/c1-8(12-9(2)18-19(4)10(12)3)17-13-11-5-6-20-14(11)16-7-15-13/h5-8H,1-4H3,(H,15,16,17)
• InChIKey: FXRXDJJZQWHCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(trimethylpyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.11131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2450433
• LogD (pH = 7.4): 2.260103
• Log P: 2.2602978
• 摩尔折射率: 94.1983 cm^3
• 极化性: 30.561817 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.42
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3