1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-phenyl-1,4-diazepane

• ChemBase编号: 510056
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c2nc(N3CCN(c4ccccc4)CCC3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-16-13-21-20(23-19(16)17-14-22-24(2)15-17)26-10-6-9-25(11-12-26)18-7-4-3-5-8-18/h3-5,7-8,13-15H,6,9-12H2,1-2H3
• InChIKey: SVOFBYPMAPBPJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-phenyl-1,4-diazepane
• IUPAC传统名: 1-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-4-phenyl-1,4-diazepane
• 别名: 1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5648725
• LogD (pH = 7.4): 3.6085365
• Log P: 3.609122
• 摩尔折射率: 117.2197 cm^3
• 极化性: 40.200157 Å^3
• 极化表面积: 50.08 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.39
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3