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

• ChemBase编号: 533214
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nc2c(c1NCCc1nc(on1)CC)CCNCC2)c1occc1
• Canonical SMILES: CCc1onc(n1)CCNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H22N6O2/c1-2-16-22-15(24-26-16)7-10-20-17-12-5-8-19-9-6-13(12)21-18(23-17)14-4-3-11-25-14/h3-4,11,19H,2,5-10H2,1H3,(H,20,21,23)
• InChIKey: NHDLSWQLONIGEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.66649014
• LogD (pH = 7.4): 0.5297753
• Log P: 2.6118097
• 摩尔折射率: 110.2728 cm^3
• 极化性: 36.773003 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.22
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6