[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 524826
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c12c(cnn1cc(cn2)CN(Cc1c(n(nc1)CC)C)C)c1ccccc1
• Canonical SMILES: CCn1ncc(c1C)CN(Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C21H24N6/c1-4-26-16(2)19(11-23-26)15-25(3)13-17-10-22-21-20(12-24-27(21)14-17)18-8-6-5-7-9-18/h5-12,14H,4,13,15H2,1-3H3
• InChIKey: RRPSCYBDGTYZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: [(1-ethyl-5-methylpyrazol-4-yl)methyl](methyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: 1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3401322
• LogD (pH = 7.4): 2.7722719
• Log P: 2.950297
• 摩尔折射率: 130.8668 cm^3
• 极化性: 42.184986 Å^3
• 极化表面积: 51.25 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: 1.88
• LOG S: -2.43
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 6