(propan-2-yl)({[4-(pyrimidin-2-yloxy)phenyl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 551227
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1ccc(Oc2ncccn2)cc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)26(14-20-16(3)24-25(5)17(20)4)13-18-7-9-19(10-8-18)27-21-22-11-6-12-23-21/h6-12,15H,13-14H2,1-5H3
• InChIKey: OGWZFJKIHXFMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[4-(pyrimidin-2-yloxy)phenyl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[4-(pyrimidin-2-yloxy)phenyl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[4-(pyrimidin-2-yloxy)benzyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6326859
• LogD (pH = 7.4): 2.397678
• Log P: 3.4268532
• 摩尔折射率: 119.8764 cm^3
• 极化性: 41.29057 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.23
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7