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

• ChemBase编号: 384416
• 分子式: C13H14N6
• 平均质量: 254.29046
• 单一同位素质量: 254.12799448
• SMILES: n12c(nc(cc1NCc1ncc(nc1)C)C)ccn2
• Canonical SMILES: Cc1ncc(nc1)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C13H14N6/c1-9-5-13(19-12(18-9)3-4-17-19)16-8-11-7-14-10(2)6-15-11/h3-7,16H,8H2,1-2H3
• InChIKey: GJQJRKMIIOUXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-[(5-methylpyrazin-2-yl)methyl]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): -0.15168221
• LogD (pH = 7.4): -0.15161857
• Log P: -0.15161775
• 摩尔折射率: 82.1803 cm^3
• 极化性: 26.697811 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.59
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3