2,3-dimethyl-7-(piperidine-1-sulfonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 795585
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1CCc2c(=O)n(c(nc2CC1)C)C)N1CCCCC1
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C15H24N4O3S/c1-12-16-14-7-11-19(10-6-13(14)15(20)17(12)2)23(21,22)18-8-4-3-5-9-18/h3-11H2,1-2H3
• InChIKey: WIMNDMFDICIDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-(piperidine-1-sulfonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-(piperidine-1-sulfonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(piperidin-1-ylsulfonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8759336
• LogD (pH = 7.4): -0.87592435
• Log P: -0.8759242
• 摩尔折射率: 89.4092 cm^3
• 极化性: 34.75636 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.75
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 0