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

• ChemBase编号: 444920
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n12c(cc(nc1ccn2)c1ccncc1)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1cc(nc2n1ncc2)c1ccncc1)C
• InChI: InChI=1S/C20H20N6/c1-3-15-4-5-17(22-13-15)14-25(2)20-12-18(16-6-9-21-10-7-16)24-19-8-11-23-26(19)20/h4-13H,3,14H2,1-2H3
• InChIKey: SLTBEPSVVPBCCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1537116
• LogD (pH = 7.4): 3.2111998
• Log P: 3.2119734
• 摩尔折射率: 111.6385 cm^3
• 极化性: 39.58036 Å^3
• 极化表面积: 59.21 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.76
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 5