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

• ChemBase编号: 366726
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(onc1CNc1nc(nc2c1CCNCC2)CC)c1occc1
• Canonical SMILES: CCc1nc(NCc2noc(n2)c2ccco2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H20N6O2/c1-2-14-20-12-6-8-18-7-5-11(12)16(21-14)19-10-15-22-17(25-23-15)13-4-3-9-24-13/h3-4,9,18H,2,5-8,10H2,1H3,(H,19,20,21)
• InChIKey: QKPIFEYXJIUBEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.13793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.92251384
• LogD (pH = 7.4): 0.29467005
• Log P: 2.4210293
• 摩尔折射率: 105.4476 cm^3
• 极化性: 35.026127 Å^3
• 极化表面积: 101.9 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: 1.18
• LOG S: -1.68
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5