5-ethyl-2,3-dimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 580417
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H](c1ncccc1C)C)CC
• Canonical SMILES: CCc1cc(N[C@H](c2ncccc2C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H23N5/c1-6-15-10-16(23-18(21-15)12(3)13(4)22-23)20-14(5)17-11(2)8-7-9-19-17/h7-10,14,20H,6H2,1-5H3/t14-/m0/s1
• InChIKey: BJOKMXPKWLWQLF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(1S)-1-(3-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): 3.3369372
• LogD (pH = 7.4): 3.3618698
• Log P: 3.3621976
• 摩尔折射率: 103.5404 cm^3
• 极化性: 34.789215 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: 3.43
• LOG S: -3.09
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4