N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 536970
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCc1nc(on1)C)N1CCCC1
• Canonical SMILES: Cc1onc(n1)CNc1ncnc2c1CCN(CC2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N7O2/c1-12-21-15(22-26-12)10-18-16-13-4-8-24(9-5-14(13)19-11-20-16)17(25)23-6-2-3-7-23/h11H,2-10H2,1H3,(H,18,19,20)
• InChIKey: KOKDMYXVBSWWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.028378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51976126
• LogD (pH = 7.4): 0.56904817
• Log P: 0.569715
• 摩尔折射率: 98.7215 cm^3
• 极化性: 35.52844 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.31
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 3