1-(2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 853895
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(cc([nH]1)CNc1nc(c(cn1)C(=O)C)C)C(C)(C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C15H21N5O/c1-9-12(10(2)21)8-17-14(18-9)16-7-11-6-13(20-19-11)15(3,4)5/h6,8H,7H2,1-5H3,(H,19,20)(H,16,17,18)
• InChIKey: WGTUSRUXTTXHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.556728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7674975
• LogD (pH = 7.4): 1.7698518
• Log P: 1.7698821
• 摩尔折射率: 84.3278 cm^3
• 极化性: 30.715298 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.04
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5