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

• ChemBase编号: 862729
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: S(=O)(=O)(N1CCc2c(N(Cc3n[nH]c(c3)C)C)ncnc2CC1)C
• Canonical SMILES: CN(c1ncnc2c1CCN(CC2)S(=O)(=O)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C15H22N6O2S/c1-11-8-12(19-18-11)9-20(2)15-13-4-6-21(24(3,22)23)7-5-14(13)16-10-17-15/h8,10H,4-7,9H2,1-3H3,(H,18,19)
• InChIKey: MOQONOZQYPQTQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.483134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.040960826
• LogD (pH = 7.4): 0.08306564
• Log P: 0.08363022
• 摩尔折射率: 94.2936 cm^3
• 极化性: 35.36617 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.63
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3