1-[2-(dimethylamino)ethyl]-4-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}pyrrolidin-2-one

• ChemBase编号: 640258
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)C1CN(C(=O)C1)CCN(C)C)CC2
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCc2c(CC1)nc[nH]c2=O)C
• InChI: InChI=1S/C17H25N5O3/c1-20(2)7-8-22-10-12(9-15(22)23)17(25)21-5-3-13-14(4-6-21)18-11-19-16(13)24/h11-12H,3-10H2,1-2H3,(H,18,19,24)
• InChIKey: QODWRJLBJWQTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-{4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}pyrrolidin-2-one
• 别名: 7-({1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinyl}carbonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.42461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0731754
• LogD (pH = 7.4): -3.3213117
• Log P: -2.4617753
• 摩尔折射率: 94.3268 cm^3
• 极化性: 35.548206 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.32
• LOG S: -1.92
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4