{[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 694132
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(cn(nc1)C)CN(Cc1cnc(nc1)COC)CC(C)C
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C16H25N5O/c1-13(2)8-21(11-15-7-19-20(3)9-15)10-14-5-17-16(12-22-4)18-6-14/h5-7,9,13H,8,10-12H2,1-4H3
• InChIKey: JLRMFLVJAKYFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6769322
• LogD (pH = 7.4): 1.0456641
• Log P: 1.5495952
• 摩尔折射率: 99.603 cm^3
• 极化性: 33.642128 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -0.95
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8