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

• ChemBase编号: 317443
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c(noc1CN(c1c2c(nc(cc2C)C)ncn1)C)C(C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H20N6O/c1-9(2)14-20-12(23-21-14)7-22(5)16-13-10(3)6-11(4)19-15(13)17-8-18-16/h6,8-9H,7H2,1-5H3
• InChIKey: CDQGLOQGVINMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-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): 3.4330053
• LogD (pH = 7.4): 3.4407108
• Log P: 3.44081
• 摩尔折射率: 90.9727 cm^3
• 极化性: 32.98874 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: 1.49
• LOG S: -2.75
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4