N,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 356737
• 分子式: C14H16N4S
• 平均质量: 272.36864
• 单一同位素质量: 272.10956753
• SMILES: n12c(cc(nc1ccn2)C)N(Cc1sc(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)CN(c1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C14H16N4S/c1-10-8-14(18-13(16-10)6-7-15-18)17(3)9-12-5-4-11(2)19-12/h4-8H,9H2,1-3H3
• InChIKey: KJLFGGJGRLQUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,5-dimethyl-N-[(5-methyl-2-thienyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2648447
• LogD (pH = 7.4): 3.2648923
• Log P: 3.264893
• 摩尔折射率: 88.6058 cm^3
• 极化性: 28.975033 Å^3
• 极化表面积: 33.43 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: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.11
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3