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

• ChemBase编号: 830368
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(N1CCc2c(=O)n(c(nc2CC1)C)C)c1cnccc1
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C15H18N4O3S/c1-11-17-14-6-9-19(8-5-13(14)15(20)18(11)2)23(21,22)12-4-3-7-16-10-12/h3-4,7,10H,5-6,8-9H2,1-2H3
• InChIKey: JXQROUOXLBBDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-(pyridine-3-sulfonyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-(pyridine-3-sulfonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-(pyridin-3-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): -0.8207513
• LogD (pH = 7.4): -0.8207347
• Log P: -0.82073444
• 摩尔折射率: 86.6912 cm^3
• 极化性: 33.417297 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.55
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 1