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

• ChemBase编号: 616378
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H17N5S/c1-8-5-11(19(4)18-8)6-15-13-12-9(2)10(3)20-14(12)17-7-16-13/h5,7H,6H2,1-4H3,(H,15,16,17)
• InChIKey: KERKDCJGBGYQPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.914978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7143261
• LogD (pH = 7.4): 2.7233288
• Log P: 2.7234447
• 摩尔折射率: 94.6048 cm^3
• 极化性: 30.476347 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: 2.84
• LOG S: -3.72
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3