2-methyl-5-phenyl-N-[1-(pyrimidin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 846677
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n12c(nc(cc1NC(c1ncncc1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(NC(c1ccncn1)C)cc(n2)c1ccccc1
• InChI: InChI=1S/C19H18N6/c1-13-10-18-23-17(15-6-4-3-5-7-15)11-19(25(18)24-13)22-14(2)16-8-9-20-12-21-16/h3-12,14,22H,1-2H3
• InChIKey: MJLAKYQWVIZVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-phenyl-N-[1-(pyrimidin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-5-phenyl-N-[1-(pyrimidin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-5-phenyl-N-[1-(4-pyrimidinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8303432
• LogD (pH = 7.4): 2.8306823
• Log P: 2.8306866
• 摩尔折射率: 107.825 cm^3
• 极化性: 37.737137 Å^3
• 极化表面积: 68.0 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4