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

• ChemBase编号: 621378
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(noc1CNc1nc(nc2c1CCNCC2)CC)c1cnccc1
• Canonical SMILES: CCc1nc(NCc2onc(n2)c2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21N7O/c1-2-15-22-14-6-9-19-8-5-13(14)18(23-15)21-11-16-24-17(25-26-16)12-4-3-7-20-10-12/h3-4,7,10,19H,2,5-6,8-9,11H2,1H3,(H,21,22,23)
• InChIKey: MCYXKEXHNIFAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[3-(pyridin-3-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-(pyridin-3-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-pyridin-3-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: 16.849907
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.217092
• LogD (pH = 7.4): 0.005359361
• Log P: 2.1316662
• 摩尔折射率: 111.0256 cm^3
• 极化性: 37.22467 Å^3
• 极化表面积: 101.65 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: 2
• Log P: 1.63
• LOG S: -2.15
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 5