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

• ChemBase编号: 417049
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N1CCc2c(ncnc2CC1)NCc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CNc1ncnc2c1CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-3-4-12(22-11)9-16-15-13-5-7-19(23(2,20)21)8-6-14(13)17-10-18-15/h3-4,10H,5-9H2,1-2H3,(H,16,17,18)
• InChIKey: MLISKRIFNZADNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-N-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-methanesulfonyl-N-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(5-methyl-2-furyl)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: 16.87563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07192179
• LogD (pH = 7.4): 0.12227307
• Log P: 0.12295525
• 摩尔折射率: 89.2845 cm^3
• 极化性: 33.591644 Å^3
• 极化表面积: 88.33 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: 1.69
• LOG S: -3.1
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3