7-methanesulfonyl-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 531717
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: S(=O)(=O)(N1CCc2c(ncnc2CC1)NCCn1nc(cc1)C)C
• Canonical SMILES: Cc1ccn(n1)CCNc1ncnc2c1CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O2S/c1-12-3-7-20(19-12)10-6-16-15-13-4-8-21(24(2,22)23)9-5-14(13)17-11-18-15/h3,7,11H,4-6,8-10H2,1-2H3,(H,16,17,18)
• InChIKey: UHWIAJKTRGIEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-methanesulfonyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-7-(methylsulfonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.85877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5573299
• LogD (pH = 7.4): -0.5011396
• Log P: -0.50037473
• 摩尔折射率: 104.7152 cm^3
• 极化性: 35.290905 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 0.95
• LOG S: -2.57
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4