N-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 481947
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n12c(cc(nc1ccn2)CC)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(c1cc(CC)nc2n1ncc2)C
• InChI: InChI=1S/C18H22N4O2/c1-5-14-11-18(22-17(20-14)8-9-19-22)21(2)12-13-6-7-15(23-3)16(10-13)24-4/h6-11H,5,12H2,1-4H3
• InChIKey: VSBPTZJFRXKCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(3,4-dimethoxybenzyl)-5-ethyl-N-methylpyrazolo[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): 3.0912976
• LogD (pH = 7.4): 3.0913434
• Log P: 3.091344
• 摩尔折射率: 104.2129 cm^3
• 极化性: 35.43666 Å^3
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.61
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 6