N,2-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 767255
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2c(nc(n1)C)nccc2)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: Cc1nc2ncccc2c(n1)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H17N5O/c1-13-21-18-16(9-6-10-20-18)19(22-13)24(2)12-15-11-17(25-23-15)14-7-4-3-5-8-14/h3-11H,12H2,1-2H3
• InChIKey: DUUNPDQSKXKLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(5-phenylisoxazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8059242
• LogD (pH = 7.4): 3.8059704
• Log P: 3.8059711
• 摩尔折射率: 98.129 cm^3
• 极化性: 37.613884 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: 1.65
• LOG S: -4.36
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4