1-methanesulfonyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane

• ChemBase编号: 763154
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: S(=O)(=O)(N1CCN(c2c3c(ncn2)CCNCC3)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H23N5O2S/c1-22(20,21)19-8-2-7-18(9-10-19)14-12-3-5-15-6-4-13(12)16-11-17-14/h11,15H,2-10H2,1H3
• InChIKey: IBJCZTAEYLBWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-methanesulfonyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1,4-diazepane
• 别名: 4-[4-(methylsulfonyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8831053
• LogD (pH = 7.4): -2.7801218
• Log P: -0.70202875
• 摩尔折射率: 86.9869 cm^3
• 极化性: 33.35856 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -1.29
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1