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

• ChemBase编号: 337987
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(N2CCc3c(ncnc3CC2)NCc2nc(on2)CC)nccs1
• Canonical SMILES: CCc1onc(n1)CNc1ncnc2c1CCN(CC2)c1nccs1
• InChI: InChI=1S/C16H19N7OS/c1-2-14-21-13(22-24-14)9-18-15-11-3-6-23(16-17-5-8-25-16)7-4-12(11)19-10-20-15/h5,8,10H,2-4,6-7,9H2,1H3,(H,18,19,20)
• InChIKey: BQBPEDLFBXKPRH-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-(1,3-thiazol-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-7-(1,3-thiazol-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-7-(1,3-thiazol-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.912096
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3530662
• LogD (pH = 7.4): 2.5939682
• Log P: 2.5981107
• 摩尔折射率: 98.2463 cm^3
• 极化性: 34.90506 Å^3
• 极化表面积: 92.86 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: 1
• Log P: 0.8
• LOG S: -2.49
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5