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

• ChemBase编号: 607604
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCN1CCCC1)CC
• Canonical SMILES: CCc1cc(NCCN2CCCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H25N5/c1-4-14-11-15(17-7-10-20-8-5-6-9-20)21-16(18-14)12(2)13(3)19-21/h11,17H,4-10H2,1-3H3
• InChIKey: BKDDEHQESSLXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[2-(1-pyrrolidinyl)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): -0.980344
• LogD (pH = 7.4): 0.6901446
• Log P: 2.1161814
• 摩尔折射率: 97.6319 cm^3
• 极化性: 32.494633 Å^3
• 极化表面积: 45.46 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: 3.12
• LOG S: -2.95
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5