N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 437751
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)C(C)C)CCc1scnc1C
• InChI: InChI=1S/C16H21N5S/c1-11(2)13-9-16(21-15(19-13)5-7-18-21)20(4)8-6-14-12(3)17-10-22-14/h5,7,9-11H,6,8H2,1-4H3
• InChIKey: NIQBFZGDQABEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1594267
• LogD (pH = 7.4): 3.1609175
• Log P: 3.1609364
• 摩尔折射率: 100.3104 cm^3
• 极化性: 33.54432 Å^3
• 极化表面积: 46.32 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.1
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5