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

• ChemBase编号: 511123
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n12c(nc(cc1NC(c1ncc(cc1)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1ccc(nc1)C(Nc1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C18H23N5/c1-11(2)16-9-18(23-17(21-16)8-13(4)22-23)20-14(5)15-7-6-12(3)10-19-15/h6-11,14,20H,1-5H3
• InChIKey: YMOBYOIELJDTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(5-methylpyridin-2-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(5-methylpyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[1-(5-methyl-2-pyridinyl)ethyl]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): 3.3678963
• LogD (pH = 7.4): 3.3914533
• Log P: 3.3917625
• 摩尔折射率: 103.0737 cm^3
• 极化性: 34.86993 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: 3.32
• LOG S: -2.99
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4