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

• ChemBase编号: 437918
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: S(=O)(=O)(N1CCN(c2c3c(ncn2)CCNCC3)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C13H21N5O2S/c1-21(19,20)18-8-6-17(7-9-18)13-11-2-4-14-5-3-12(11)15-10-16-13/h10,14H,2-9H2,1H3
• InChIKey: YARLNXKNSOCIGR-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}piperazine
• IUPAC传统名: 1-methanesulfonyl-4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 4-[4-(methylsulfonyl)piperazin-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): -3.9428098
• LogD (pH = 7.4): -2.8397794
• Log P: -0.76198846
• 摩尔折射率: 82.1215 cm^3
• 极化性: 31.52674 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: -1.13
• LOG S: -0.81
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 1