N-[(5,6-dimethylpyridin-3-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 456682
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(nc(cc1NCc1cc(c(nc1)C)C)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2cnc(c(c2)C)C)n2c(n1)ccn2)C
• InChI: InChI=1S/C17H21N5/c1-11(2)15-8-17(22-16(21-15)5-6-20-22)19-10-14-7-12(3)13(4)18-9-14/h5-9,11,19H,10H2,1-4H3
• InChIKey: DIYSTAWCSNPUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethylpyridin-3-yl)methyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5,6-dimethylpyridin-3-yl)methyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5,6-dimethyl-3-pyridinyl)methyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1947246
• LogD (pH = 7.4): 2.7266114
• Log P: 2.7415264
• 摩尔折射率: 99.102 cm^3
• 极化性: 33.030083 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.59
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4