[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 655933
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(c(n(nc1)C)C)CN(Cc1cnc(c2c3c(ccc2)cccc3)nc1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N5/c1-16-19(13-25-27(16)3)15-26(2)14-17-11-23-22(24-12-17)21-10-6-8-18-7-4-5-9-20(18)21/h4-13H,14-15H2,1-3H3
• InChIKey: NFIDDDFYLDEHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl){[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.017318
• LogD (pH = 7.4): 3.4019473
• Log P: 3.556006
• 摩尔折射率: 131.792 cm^3
• 极化性: 43.390873 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.58
• LOG S: -3.86
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5