1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-phenylazepane

• ChemBase编号: 314524
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c2nc(N3CCC(c4ccccc4)CCC3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-16-13-22-21(24-20(16)19-14-23-25(2)15-19)26-11-6-9-18(10-12-26)17-7-4-3-5-8-17/h3-5,7-8,13-15,18H,6,9-12H2,1-2H3
• InChIKey: RGNPGSRPHDNXSX-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-phenylazepane
• IUPAC传统名: 1-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-4-phenylazepane
• 别名: 1-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-4-phenylazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5256314
• LogD (pH = 7.4): 4.526667
• Log P: 4.5266805
• 摩尔折射率: 117.1923 cm^3
• 极化性: 40.84027 Å^3
• 极化表面积: 46.84 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: 4.37
• LOG S: -5.46
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3