2-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-N,N-diethyl-2-oxoacetamide

• ChemBase编号: 411164
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1([nH]c(=O)c2c(n1)CCN(C(=O)C(=O)N(CC)CC)CC2)N(C)C
• Canonical SMILES: CCN(C(=O)C(=O)N1CCc2c(CC1)c(=O)[nH]c(n2)N(C)C)CC
• InChI: InChI=1S/C16H25N5O3/c1-5-20(6-2)14(23)15(24)21-9-7-11-12(8-10-21)17-16(19(3)4)18-13(11)22/h5-10H2,1-4H3,(H,17,18,22)
• InChIKey: OCQURPURYMREGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-N,N-diethyl-2-oxoacetamide
• IUPAC传统名: 2-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-N,N-diethyl-2-oxoacetamide
• 别名: 2-[2-(dimethylamino)-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl]-N,N-diethyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.015784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9001669
• LogD (pH = 7.4): -0.86930376
• Log P: -0.8594768
• 摩尔折射率: 91.9772 cm^3
• 极化性: 34.05702 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.87
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4