7-methanesulfonyl-N4-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 735524
• 分子式: C14H19N5O2S2
• 平均质量: 353.46296
• 单一同位素质量: 353.09801687
• SMILES: S(=O)(=O)(N1CCc2c(nc(nc2CC1)N)NCc1cscc1)C
• Canonical SMILES: Nc1nc(NCc2cscc2)c2c(n1)CCN(CC2)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O2S2/c1-23(20,21)19-5-2-11-12(3-6-19)17-14(15)18-13(11)16-8-10-4-7-22-9-10/h4,7,9H,2-3,5-6,8H2,1H3,(H3,15,16,17,18)
• InChIKey: JWXUNQJKGAKPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-N4-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-methanesulfonyl-N4-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: 7-(methylsulfonyl)-N~4~-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.712818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.62444276
• LogD (pH = 7.4): 0.4225657
• Log P: 0.4934493
• 摩尔折射率: 93.4961 cm^3
• 极化性: 34.770496 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3