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

• ChemBase编号: 435893
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(cc(nc1ccn2)COC)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: COCc1nc2ccnn2c(c1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H24N6O/c1-23(11-16-14-6-4-3-5-7-15(14)21-22-16)18-10-13(12-25-2)20-17-8-9-19-24(17)18/h8-10H,3-7,11-12H2,1-2H3,(H,21,22)
• InChIKey: IOFPENDNGHNPPA-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-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-5-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.421482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5784552
• LogD (pH = 7.4): 2.5785997
• Log P: 2.5786016
• 摩尔折射率: 108.3929 cm^3
• 极化性: 36.30638 Å^3
• 极化表面积: 71.34 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: 1
• Log P: 2.91
• LOG S: -4.17
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5