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

• ChemBase编号: 367793
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(c2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H23N5O/c1-17-4-6-18(7-5-17)20-9-8-19(16-25-20)21(28)26-12-3-13-27(15-14-26)22-23-10-2-11-24-22/h2,4-11,16H,3,12-15H2,1H3
• InChIKey: KYRLNYKXIUNSTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1497984
• LogD (pH = 7.4): 3.1534908
• Log P: 3.153538
• 摩尔折射率: 110.6026 cm^3
• 极化性: 42.40994 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 2.55
• LOG S: -4.1
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3