N-benzyl-N,5-dimethyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 313573
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c2nc(ncc2C)N(Cc2ccccc2)C)n(ncc1)C
• Canonical SMILES: CN(c1ncc(c(n1)c1ccnn1C)C)Cc1ccccc1
• InChI: InChI=1S/C17H19N5/c1-13-11-18-17(20-16(13)15-9-10-19-22(15)3)21(2)12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
• InChIKey: OFZAJFZKKVSGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,5-dimethyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-benzyl-N,5-dimethyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-benzyl-N,5-dimethyl-4-(1-methyl-1H-pyrazol-5-yl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4529994
• LogD (pH = 7.4): 3.4553664
• Log P: 3.4553967
• 摩尔折射率: 100.2958 cm^3
• 极化性: 34.26377 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.06
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4