{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 499991
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(ncc(CN(Cc2ncoc2)Cc2ncoc2)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C20H19N5O2/c1-15-3-2-4-17(5-15)20-21-6-16(7-22-20)8-25(9-18-11-26-13-23-18)10-19-12-27-14-24-19/h2-7,11-14H,8-10H2,1H3
• InChIKey: LKLUQHASAPSXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-[2-(3-methylphenyl)pyrimidin-5-yl]-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5234828
• LogD (pH = 7.4): 2.5400925
• Log P: 2.5403085
• 摩尔折射率: 111.3169 cm^3
• 极化性: 38.764294 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.56
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7