N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 522020
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCc2nc(on2)CC)CC1
• Canonical SMILES: CCc1onc(n1)CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H19N7O2/c1-2-16-23-15(24-27-16)9-20-17-13-5-7-25(10-14(13)21-11-22-17)18(26)12-4-3-6-19-8-12/h3-4,6,8,11H,2,5,7,9-10H2,1H3,(H,20,21,22)
• InChIKey: AFDPFUAOAVMFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.967265
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.92253834
• LogD (pH = 7.4): 0.9476843
• Log P: 0.94801164
• 摩尔折射率: 101.1515 cm^3
• 极化性: 36.218067 Å^3
• 极化表面积: 109.93 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: 7
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.54
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5