N-[2-({2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 490680
• 分子式: C13H23N5O2S
• 平均质量: 313.41902
• 单一同位素质量: 313.157246
• SMILES: S(=O)(=O)(NCCNc1c2c(nc(n1)C)CCN(CC2)C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NCCNS(=O)(=O)C)C
• InChI: InChI=1S/C13H23N5O2S/c1-10-16-12-5-9-18(2)8-4-11(12)13(17-10)14-6-7-15-21(3,19)20/h15H,4-9H2,1-3H3,(H,14,16,17)
• InChIKey: MAJLNPPGYPHMCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470412
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9493055
• LogD (pH = 7.4): -1.1013656
• Log P: -0.24141774
• 摩尔折射率: 84.8781 cm^3
• 极化性: 32.168827 Å^3
• 极化表面积: 87.22 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: 0.66
• LOG S: -1.04
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4