[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 427241
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(nn(c1)C)C)CN(Cc1cnc(c2c(OC)cccc2)nc1)C
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-14-16(13-24(3)22-14)12-23(2)11-15-9-20-19(21-10-15)17-7-5-6-8-18(17)25-4/h5-10,13H,11-12H2,1-4H3
• InChIKey: NDKOWMOZXBJKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9102853
• LogD (pH = 7.4): 2.2628634
• Log P: 2.4032547
• 摩尔折射率: 121.2468 cm^3
• 极化性: 38.31145 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.43
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6