N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 672363
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(onc1CCNc1c2c(ncn1)CNCC2)C(C)C
• Canonical SMILES: CC(c1onc(n1)CCNc1ncnc2c1CCNC2)C
• InChI: InChI=1S/C14H20N6O/c1-9(2)14-19-12(20-21-14)4-6-16-13-10-3-5-15-7-11(10)17-8-18-13/h8-9,15H,3-7H2,1-2H3,(H,16,17,18)
• InChIKey: YGMSTTZCBGMGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.989481
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8418917
• LogD (pH = 7.4): 0.88675493
• Log P: 1.4585584
• 摩尔折射率: 82.3459 cm^3
• 极化性: 29.70259 Å^3
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.16
• LOG S: -1.74
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 5