N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 362249
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: n12c(nc(cc1NCc1nc(cc(n1)C)C)C)ccn2
• Canonical SMILES: Cc1nc(CNc2cc(C)nc3n2ncc3)nc(c1)C
• InChI: InChI=1S/C14H16N6/c1-9-6-10(2)18-12(17-9)8-15-14-7-11(3)19-13-4-5-16-20(13)14/h4-7,15H,8H2,1-3H3
• InChIKey: LDGYFNKFRVMXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• LogD (pH = 7.4): 1.1442534
• Log P: 1.1442556
• 摩尔折射率: 87.7828 cm^3
• 极化性: 28.461946 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1440749

Provided by Chembridge

• Log P: 1.48
• LOG S: -2.42
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1