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

• ChemBase编号: 327057
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)CC1NC(=O)c3c1cccc3)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c1-11-20-15-7-9-23(8-6-14(15)19(26)21-11)17(24)10-16-12-4-2-3-5-13(12)18(25)22-16/h2-5,16H,6-10H2,1H3,(H,22,25)(H,20,21,26)
• InChIKey: CELAAHMDEFZTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• 别名: 2-methyl-7-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)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: 9.231214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63948435
• LogD (pH = 7.4): -0.6450339
• Log P: -0.6394047
• 摩尔折射率: 96.5996 cm^3
• 极化性: 36.009373 Å^3
• 极化表面积: 90.87 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: 2
• Log P: -0.6
• LOG S: -2.57
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2