1-cyclobutanecarbonyl-4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1,4-diazepane

• ChemBase编号: 423099
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H25N5O/c1-13-11-14(2)22-17-16(13)18(21-12-20-17)23-7-4-8-24(10-9-23)19(25)15-5-3-6-15/h11-12,15H,3-10H2,1-2H3
• InChIKey: JSDKNYYKPPJPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1,4-diazepane
• 别名: 4-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.229797
• LogD (pH = 7.4): 2.2379215
• Log P: 2.2380261
• 摩尔折射率: 99.7781 cm^3
• 极化性: 37.31508 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.82
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2