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

• ChemBase编号: 604199
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)C)N1CC=CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CC=CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H20N4O2S/c1-11-15-13-6-10-18(21(2,19)20)9-5-12(13)14(16-11)17-7-3-4-8-17/h3-4H,5-10H2,1-2H3
• InChIKey: GAPDMQKTVZYZNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6925062
• LogD (pH = 7.4): 1.0018065
• Log P: 1.0076075
• 摩尔折射率: 84.3401 cm^3
• 极化性: 31.655163 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.0
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1