N,5,7-trimethyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 816639
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12c(nc(cc2C)C)ncnc1N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C17H21N5O/c1-10(2)14-7-13(21-23-14)8-22(5)17-15-11(3)6-12(4)20-16(15)18-9-19-17/h6-7,9-10H,8H2,1-5H3
• InChIKey: NDMBBGLEDMXJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N,5,7-trimethylpyrido[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): 3.129201
• LogD (pH = 7.4): 3.1371324
• Log P: 3.1372344
• 摩尔折射率: 92.2689 cm^3
• 极化性: 33.851597 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: 2.45
• LOG S: -3.56
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4