{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 386807
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(C(c1ccncn1)C)C)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-14(17-7-9-19-13-20-17)22(2)12-15-11-16(24-3)5-6-18(15)23-10-4-8-21-23/h4-11,13-14H,12H2,1-3H3
• InChIKey: SYEFERQANMXFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7938509
• LogD (pH = 7.4): 2.1511874
• Log P: 2.2939887
• 摩尔折射率: 94.6742 cm^3
• 极化性: 36.61783 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.8
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6