2-methyl-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 817399
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n12c(nc(cc1NCC(n1ncc(c1)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cnn(c1)C(CNc1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C17H24N6/c1-11(2)15-7-16(23-17(20-15)6-13(4)21-23)18-9-14(5)22-10-12(3)8-19-22/h6-8,10-11,14,18H,9H2,1-5H3
• InChIKey: ORYAKUPWKGBFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(4-methylpyrazol-1-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[2-(4-methyl-1H-pyrazol-1-yl)propyl]pyrazolo[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): 2.8803954
• LogD (pH = 7.4): 2.8808753
• Log P: 2.8808815
• 摩尔折射率: 114.0575 cm^3
• 极化性: 34.339066 Å^3
• 极化表面积: 60.04 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: 1
• Log P: 3.23
• LOG S: -4.24
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 5