N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 358670
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(CN(c2nc(c3ncccc3)ccn2)C)c(onc1C)C
• Canonical SMILES: CN(c1nccc(n1)c1ccccn1)Cc1c(C)noc1C
• InChI: InChI=1S/C16H17N5O/c1-11-13(12(2)22-20-11)10-21(3)16-18-9-7-15(19-16)14-6-4-5-8-17-14/h4-9H,10H2,1-3H3
• InChIKey: ZDHMLAJOJJWJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-methyl-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.455902
• LogD (pH = 7.4): 2.4577453
• Log P: 2.457769
• 摩尔折射率: 85.128 cm^3
• 极化性: 32.516754 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4