N-[1-(cyclohex-1-en-1-yl)ethyl]-7-methanesulfonyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 619684
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: S(=O)(=O)(N1CCc2c(NC(C3=CCCCC3)C)ncnc2CC1)C
• Canonical SMILES: CC(C1=CCCCC1)Nc1ncnc2c1CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C17H26N4O2S/c1-13(14-6-4-3-5-7-14)20-17-15-8-10-21(24(2,22)23)11-9-16(15)18-12-19-17/h6,12-13H,3-5,7-11H2,1-2H3,(H,18,19,20)
• InChIKey: VOFPFSNOALUVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-7-methanesulfonyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-7-methanesulfonyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-7-(methylsulfonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.874323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.290972
• LogD (pH = 7.4): 1.341226
• Log P: 1.3419067
• 摩尔折射率: 98.0681 cm^3
• 极化性: 37.236294 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.54
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3