1-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethane-1,2-dione

• ChemBase编号: 590313
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)C(=O)N2CCc3c(=O)[nH]c(nc3CC2)C)C(Cc2c1cccc2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)C(=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-12-11-14-5-3-4-6-17(14)24(12)20(27)19(26)23-9-7-15-16(8-10-23)21-13(2)22-18(15)25/h3-6,12H,7-11H2,1-2H3,(H,21,22,25)
• InChIKey: FXFYAMJACVBQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethane-1,2-dione
• IUPAC传统名: 1-(2-methyl-2,3-dihydroindol-1-yl)-2-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethane-1,2-dione
• 别名: 2-methyl-7-[(2-methyl-2,3-dihydro-1H-indol-1-yl)(oxo)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.231217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2780406
• LogD (pH = 7.4): 0.27249348
• Log P: 0.27812266
• 摩尔折射率: 101.1179 cm^3
• 极化性: 38.045376 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 1.07
• LOG S: -2.78
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1