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

• ChemBase编号: 762493
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(ncc(c1)CN(Cc1cnc(nc1)COC)C)c1ccccc1
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-22(11-15-8-19-18(14-24-2)20-9-15)12-16-10-21-23(13-16)17-6-4-3-5-7-17/h3-10,13H,11-12,14H2,1-2H3
• InChIKey: YFMSZERUDPUYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl)[(1-phenylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(methoxymethyl)-5-pyrimidinyl]-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64373463
• LogD (pH = 7.4): 1.8769169
• Log P: 1.9772775
• 摩尔折射率: 95.3171 cm^3
• 极化性: 36.632767 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: 1.32
• LOG S: -1.68
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7