N-(1-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-1-oxopropan-2-yl)methanesulfonamide

• ChemBase编号: 538833
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)C(NS(=O)(=O)C)C)CC2)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C14H22N4O4S/c1-9(16-23(4,21)22)13(19)18-7-5-11-12(6-8-18)15-10(2)17(3)14(11)20/h9,16H,5-8H2,1-4H3
• InChIKey: POPVPVUCOWUNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-1-oxopropan-2-yl)methanesulfonamide
• IUPAC传统名: N-(1-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-1-oxopropan-2-yl)methanesulfonamide
• 别名: N-[2-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-1-methyl-2-oxoethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.145664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.254122
• LogD (pH = 7.4): -2.2547977
• Log P: -2.254107
• 摩尔折射率: 85.9965 cm^3
• 极化性: 33.394295 Å^3
• 极化表面积: 99.15 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: 5
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.73
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 2