N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 790667
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: n12c(nc(cc1NCc1n[nH]c3c1CCCCC3)c1ccncc1)ccn2
• Canonical SMILES: n1ccc(cc1)c1cc(NCc2n[nH]c3c2CCCCC3)n2c(n1)ccn2
• InChI: InChI=1S/C20H21N7/c1-2-4-15-16(5-3-1)25-26-18(15)13-22-20-12-17(14-6-9-21-10-7-14)24-19-8-11-23-27(19)20/h6-12,22H,1-5,13H2,(H,25,26)
• InChIKey: SINKYRBJKCCMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.422393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7920976
• LogD (pH = 7.4): 2.8013709
• Log P: 2.8014905
• 摩尔折射率: 115.7205 cm^3
• 极化性: 40.141766 Å^3
• 极化表面积: 83.79 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: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.37
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4