4-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)morpholine-3,5-dione

• ChemBase编号: 562437
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)CN1C(=O)COCC1=O)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)CN1C(=O)COCC1=O
• InChI: InChI=1S/C16H20N4O5/c1-10-17-12-4-6-19(5-3-11(12)16(24)18(10)2)13(21)7-20-14(22)8-25-9-15(20)23/h3-9H2,1-2H3
• InChIKey: SZEJPGAQXOYZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)morpholine-3,5-dione
• IUPAC传统名: 4-(2-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)morpholine-3,5-dione
• 别名: 4-[2-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]morpholine-3,5-dione

理论计算性质

JChem

• Acid pKa: 16.744514
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8021011
• LogD (pH = 7.4): -2.8020945
• Log P: -2.8020945
• 摩尔折射率: 87.3618 cm^3
• 极化性: 33.061825 Å^3
• 极化表面积: 99.59 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: 6
• 质子供体: 0
• Log P: -1.4
• LOG S: -1.85
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 2