2-amino-N,N-dimethyl-4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide

• ChemBase编号: 860911
• 分子式: C14H24N6O3S
• 平均质量: 356.44376
• 单一同位素质量: 356.16305966
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)N)NC1CCOC1)N(C)C
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1COCC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H24N6O3S/c1-19(2)24(21,22)20-6-3-11-12(4-7-20)17-14(15)18-13(11)16-10-5-8-23-9-10/h10H,3-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: QRIQVFTULBZNGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,N-dimethyl-4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• IUPAC传统名: 2-amino-N,N-dimethyl-4-(oxolan-3-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• 别名: 2-amino-N,N-dimethyl-4-(tetrahydrofuran-3-ylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 16.69135
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.2294316
• LogD (pH = 7.4): -1.1884366
• Log P: -1.1189417
• 摩尔折射率: 93.9559 cm^3
• 极化性: 35.395447 Å^3
• 极化表面积: 113.68 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: 2
• Log P: -1.12
• LOG S: -2.15
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 2