1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 376219
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H27N7O/c1-24-10-12-25(13-11-24)18-5-4-17(16-23-18)19(28)26-8-3-9-27(15-14-26)20-21-6-2-7-22-20/h2,4-7,16H,3,8-15H2,1H3
• InChIKey: SCSDFZKHBJVJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[6-(4-methylpiperazin-1-yl)pyridin-3-yl]carbonyl}-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.75748473
• LogD (pH = 7.4): 0.84918344
• Log P: 1.156662
• 摩尔折射率: 111.5894 cm^3
• 极化性: 40.841 Å^3
• 极化表面积: 68.7 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: 0
• Log P: 0.76
• LOG S: -2.63
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3