N-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 509687
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: n12c(cc(nc1ccn2)c1ccccc1)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C19H17N5/c1-23(14-15-6-5-10-20-13-15)19-12-17(16-7-3-2-4-8-16)22-18-9-11-21-24(18)19/h2-13H,14H2,1H3
• InChIKey: SRESVLNBJHGVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-methyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-methyl-5-phenyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3178113
• LogD (pH = 7.4): 3.3891728
• Log P: 3.390184
• 摩尔折射率: 104.6754 cm^3
• 极化性: 36.891006 Å^3
• 极化表面积: 46.32 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: 0
• Log P: 3.14
• LOG S: -2.88
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4