2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 714365
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: n1c(occ1CNc1nc(nc2c1cccn2)C)c1ccccc1
• Canonical SMILES: Cc1nc(NCc2coc(n2)c2ccccc2)c2c(n1)nccc2
• InChI: InChI=1S/C18H15N5O/c1-12-21-16-15(8-5-9-19-16)17(22-12)20-10-14-11-24-18(23-14)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,19,20,21,22)
• InChIKey: DJAAJTCLRVTOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.370224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2158086
• LogD (pH = 7.4): 3.2158735
• Log P: 3.2158742
• 摩尔折射率: 103.2495 cm^3
• 极化性: 35.077534 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 1.9
• LOG S: -3.79
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4