2-amino-4-{[2-(dimethylamino)ethyl]amino}-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide

• ChemBase编号: 585405
• 分子式: C14H27N7O2S
• 平均质量: 357.47488
• 单一同位素质量: 357.19469414
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)N)NCCN(C)C)N(C)C
• Canonical SMILES: CN(CCNc1nc(N)nc2c1CCN(CC2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H27N7O2S/c1-19(2)10-7-16-13-11-5-8-21(24(22,23)20(3)4)9-6-12(11)17-14(15)18-13/h5-10H2,1-4H3,(H3,15,16,17,18)
• InChIKey: AHWAPUNONHQMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{[2-(dimethylamino)ethyl]amino}-N,N-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• IUPAC传统名: 2-amino-4-{[2-(dimethylamino)ethyl]amino}-N,N-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-sulfonamide
• 别名: 2-amino-4-{[2-(dimethylamino)ethyl]amino}-N,N-dimethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 16.72181
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -5.1365576
• LogD (pH = 7.4): -2.4376848
• Log P: -1.0015235
• 摩尔折射率: 98.3649 cm^3
• 极化性: 36.90858 Å^3
• 极化表面积: 107.69 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.45
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 4