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

• ChemBase编号: 576037
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)NC(c1cnccc1)C(C)C
• Canonical SMILES: CC(C(c1cccnc1)Nc1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C18H23N5/c1-12(2)15-10-17(23-16(21-15)7-9-20-23)22-18(13(3)4)14-6-5-8-19-11-14/h5-13,18,22H,1-4H3
• InChIKey: PATVTCBWNQTXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(pyridin-3-yl)propyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-[2-methyl-1-(pyridin-3-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-(2-methyl-1-pyridin-3-ylpropyl)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): 3.3321452
• LogD (pH = 7.4): 3.399851
• Log P: 3.400805
• 摩尔折射率: 102.8837 cm^3
• 极化性: 35.02732 Å^3
• 极化表面积: 55.11 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: 3.28
• LOG S: -2.96
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5