[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 417092
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1nc(ncc1)C(C)C)C)C
• Canonical SMILES: CN(Cc1ccnc(n1)C(C)C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H27N5/c1-12(2)17-18-9-8-15(19-17)11-22(5)10-6-7-16-13(3)20-21-14(16)4/h8-9,12H,6-7,10-11H2,1-5H3,(H,20,21)
• InChIKey: GXHBMBJJPDWRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][(2-isopropylpyrimidin-4-yl)methyl]methylamine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-isopropylpyrimidin-4-yl)methyl]-N-methylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8266412
• LogD (pH = 7.4): 2.5066898
• Log P: 2.916218
• 摩尔折射率: 91.9658 cm^3
• 极化性: 34.567947 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.33
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7