N,N-dimethyl-2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 694610
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: C(=O)(CN1CCN(Cc2cnc(nc2)SC)CCC1)N(C)C
• Canonical SMILES: CSc1ncc(cn1)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C15H25N5OS/c1-18(2)14(21)12-20-6-4-5-19(7-8-20)11-13-9-16-15(22-3)17-10-13/h9-10H,4-8,11-12H2,1-3H3
• InChIKey: CCWBLEQQVONDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)acetamide
• 别名: N,N-dimethyl-2-(4-{[2-(methylthio)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8909885
• LogD (pH = 7.4): -0.172774
• Log P: 0.32360753
• 摩尔折射率: 92.5856 cm^3
• 极化性: 35.402756 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5