[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 430650
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n1c(cc([nH]1)CN(Cc1cnc(nc1)C(C)C)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C17H27N5/c1-12(2)16-18-8-13(9-19-16)10-22(6)11-14-7-15(21-20-14)17(3,4)5/h7-9,12H,10-11H2,1-6H3,(H,20,21)
• InChIKey: DNVZMNXXUTWUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl][(2-isopropylpyrimidin-5-yl)methyl]methylamine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[(2-isopropylpyrimidin-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5165691
• LogD (pH = 7.4): 3.5057137
• Log P: 3.557217
• 摩尔折射率: 91.5622 cm^3
• 极化性: 34.72213 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.25
• LOG S: -2.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6