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

• ChemBase编号: 330281
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(nccc1c1ccncc1)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C16H17N5O/c1-2-3-13-10-14(22-21-13)11-19-16-18-9-6-15(20-16)12-4-7-17-8-5-12/h4-10H,2-3,11H2,1H3,(H,18,19,20)
• InChIKey: CDGWBNSVQPJGFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2802937
• LogD (pH = 7.4): 2.3019152
• Log P: 2.3021972
• 摩尔折射率: 85.2209 cm^3
• 极化性: 32.58812 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 1.75
• LOG S: -3.2
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6