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

• ChemBase编号: 533587
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: n1n(c(cc1C)C)CCCN(Cc1cnc(nc1)NC(C)C)C
• Canonical SMILES: CN(Cc1cnc(nc1)NC(C)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H28N6/c1-13(2)20-17-18-10-16(11-19-17)12-22(5)7-6-8-23-15(4)9-14(3)21-23/h9-11,13H,6-8,12H2,1-5H3,(H,18,19,20)
• InChIKey: LXCOBZHAYLIGEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.503533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2401668
• LogD (pH = 7.4): 0.52991486
• Log P: 1.5365515
• 摩尔折射率: 108.1712 cm^3
• 极化性: 35.77905 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.42
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8