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

• ChemBase编号: 640754
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(c2c(cccc2C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1c(C)cccc1C)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H25N5O/c1-17-6-3-7-18(2)21(17)20-9-8-19(16-26-20)22(29)27-12-5-13-28(15-14-27)23-24-10-4-11-25-23/h3-4,6-11,16H,5,12-15H2,1-2H3
• InChIKey: HBGIVDPUFOKAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2,6-dimethylphenyl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[6-(2,6-dimethylphenyl)pyridine-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[6-(2,6-dimethylphenyl)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): 3.6643121
• LogD (pH = 7.4): 3.6669261
• Log P: 3.6669595
• 摩尔折射率: 115.6438 cm^3
• 极化性: 44.17634 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: 3.01
• LOG S: -4.59
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3