methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 662476
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(onc(c1)C)CN(Cc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C18H20N4O/c1-13-5-4-6-16(7-13)18-19-9-15(10-20-18)11-22(3)12-17-8-14(2)21-23-17/h4-10H,11-12H2,1-3H3
• InChIKey: HCZPXRYXQPONQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(3-methylisoxazol-5-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9413677
• LogD (pH = 7.4): 3.0280576
• Log P: 3.0952535
• 摩尔折射率: 102.2409 cm^3
• 极化性: 34.96719 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.77
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5