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

• ChemBase编号: 344355
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(nc(on1)CNc1nc(nc2c1CCNCC2)CC)c1ncccn1
• Canonical SMILES: CCc1nc(NCc2onc(n2)c2ncccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H20N8O/c1-2-13-22-12-5-9-18-8-4-11(12)15(23-13)21-10-14-24-17(25-26-14)16-19-6-3-7-20-16/h3,6-7,18H,2,4-5,8-10H2,1H3,(H,21,22,23)
• InChIKey: QGFCBSXLFIVOHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.849812
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.2046942
• LogD (pH = 7.4): 0.012054577
• Log P: 2.138288
• 摩尔折射率: 120.1217 cm^3
• 极化性: 35.720196 Å^3
• 极化表面积: 114.54 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: 8
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.19
• 极化表面积: 114.54 Å^2
• 可自由旋转的化学键: 5