N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 859250
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n12c(cc(nc1ccn2)C)N(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN(c1cc(C)nc2n1ncc2)C)C
• InChI: InChI=1S/C18H23N5/c1-14-11-18(23-17(20-14)9-10-19-23)22(4)13-16-8-6-5-7-15(16)12-21(2)3/h5-11H,12-13H2,1-4H3
• InChIKey: KERJAVSMZILVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-N,5-dimethylpyrazolo[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): -0.47970417
• LogD (pH = 7.4): 1.1715841
• Log P: 2.6475475
• 摩尔折射率: 105.2023 cm^3
• 极化性: 35.616905 Å^3
• 极化表面积: 36.67 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: 0
• Log P: 3.15
• LOG S: -3.14
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5