5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 437155
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1(nc(cc1C)C)CCN(Cc1cnc(nc1)N(C)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)N(C)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C15H24N6/c1-12-8-13(2)21(18-12)7-6-20(5)11-14-9-16-15(17-10-14)19(3)4/h8-10H,6-7,11H2,1-5H3
• InChIKey: PXYAKKOPQCIPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-({[2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amino}methyl)-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino]methyl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7552313
• LogD (pH = 7.4): 0.92270297
• Log P: 1.3384745
• 摩尔折射率: 98.3732 cm^3
• 极化性: 32.095196 Å^3
• 极化表面积: 50.08 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: 2.11
• LOG S: -2.1
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6