5-ethyl-2,3-dimethyl-N-[1-(pyridin-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 454363
• 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(cc1NC(c1ccncc1)CC)CC
• Canonical SMILES: CCc1cc(NC(c2ccncc2)CC)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H23N5/c1-5-15-11-17(23-18(20-15)12(3)13(4)22-23)21-16(6-2)14-7-9-19-10-8-14/h7-11,16,21H,5-6H2,1-4H3
• InChIKey: BRSCGOKBWJMJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[1-(pyridin-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[1-(pyridin-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-(1-pyridin-4-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): 3.029101
• LogD (pH = 7.4): 3.1360376
• Log P: 3.1376374
• 摩尔折射率: 103.4703 cm^3
• 极化性: 34.86512 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: 3.5
• LOG S: -3.15
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5