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

• ChemBase编号: 782176
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(c2ncccc2)ccn1)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(c1nccc(n1)c1ccccn1)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C17H19N5O/c1-12(2)16-10-13(21-23-16)11-22(3)17-19-9-7-15(20-17)14-6-4-5-8-18-14/h4-10,12H,11H2,1-3H3
• InChIKey: HWIHADOLJSOPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[(5-isopropyl-3-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): 3.2935715
• LogD (pH = 7.4): 3.2953432
• Log P: 3.2953658
• 摩尔折射率: 89.0099 cm^3
• 极化性: 34.439674 Å^3
• 极化表面积: 67.94 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: 2.61
• LOG S: -3.71
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5