1-{2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 681611
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCc2c(N3CC=CC3)ncnc2CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCc2c(CC1)ncnc2N1CC=CC1
• InChI: InChI=1S/C17H20N6O3/c24-14-9-23(17(26)20-14)10-15(25)21-7-3-12-13(4-8-21)18-11-19-16(12)22-5-1-2-6-22/h1-2,11H,3-10H2,(H,20,24,26)
• InChIKey: KXCCNNMWMRUIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.92963624
• LogD (pH = 7.4): -0.8937298
• Log P: -0.89062357
• 摩尔折射率: 95.4984 cm^3
• 极化性: 34.91266 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.29
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3