methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 348678
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(cc(o1)CN(Cc1nc(ncc1)C(C)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H22N4O/c1-14(2)19-20-10-9-16(21-19)12-23(3)13-17-11-18(22-24-17)15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3
• InChIKey: FAJZOWXROYYVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]{[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(2-isopropyl-4-pyrimidinyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1678395
• LogD (pH = 7.4): 3.9140592
• Log P: 3.9401886
• 摩尔折射率: 95.2649 cm^3
• 极化性: 37.58608 Å^3
• 极化表面积: 55.05 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: 1.92
• LOG S: -2.18
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6