1-cyclobutanecarbonyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase编号: 380777
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H23N5O2/c26-19(15-4-1-5-15)24-8-3-9-25(11-10-24)20(27)17-13-22-18(23-14-17)16-6-2-7-21-12-16/h2,6-7,12-15H,1,3-5,8-11H2
• InChIKey: JYCCKSRVSFHNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• LogD (pH = 7.4): 0.7619462
• Log P: 0.7620521
• 摩尔折射率: 112.0352 cm^3
• 极化性: 38.932175 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75373673

Provided by Chembridge

• Log P: 0.07
• LOG S: -3.23
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0