N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 576460
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(onc1CN(c1c2c(nc(cc2C)C)ncn1)C)C1CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C16H18N6O/c1-9-6-10(2)19-14-13(9)15(18-8-17-14)22(3)7-12-20-16(23-21-12)11-4-5-11/h6,8,11H,4-5,7H2,1-3H3
• InChIKey: JICOBFKEWMDTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9625134
• LogD (pH = 7.4): 2.9702759
• Log P: 2.9703758
• 摩尔折射率: 89.1705 cm^3
• 极化性: 32.26747 Å^3
• 极化表面积: 80.83 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: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.96
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4