1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2,5-dihydro-1H-pyrrole

• ChemBase编号: 793910
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)N1CC=CC1
• Canonical SMILES: N1CCc2c(CC1)c(nc(n2)c1ccccc1)N1CC=CC1
• InChI: InChI=1S/C18H20N4/c1-2-6-14(7-3-1)17-20-16-9-11-19-10-8-15(16)18(21-17)22-12-4-5-13-22/h1-7,19H,8-13H2
• InChIKey: UEESVJQTXYVOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-{2-phenyl-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-phenyl-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): 0.20787787
• LogD (pH = 7.4): 1.393178
• Log P: 3.5011592
• 摩尔折射率: 101.9599 cm^3
• 极化性: 34.382545 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -1.86
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2