1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole

• ChemBase编号: 651345
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1c(c2c(nc1c1occc1)CCNCC2)N1CC=CC1
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)c1ccco1)N1CC=CC1
• InChI: InChI=1S/C16H18N4O/c1-2-10-20(9-1)16-12-5-7-17-8-6-13(12)18-15(19-16)14-4-3-11-21-14/h1-4,11,17H,5-10H2
• InChIKey: OEXBFOHJWMOZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-2,5-dihydropyrrole
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7199829
• LogD (pH = 7.4): 0.4821555
• Log P: 2.556755
• 摩尔折射率: 94.3508 cm^3
• 极化性: 31.229782 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.76
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 2