2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline

• ChemBase编号: 476649
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2c(n(nc2)C)C)CCC1
• Canonical SMILES: Cc1cc2nc(nc(c2cc1C)C)N1CCCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H30N6/c1-15-11-20-17(3)24-22(25-21(20)12-16(15)2)28-8-6-7-27(9-10-28)14-19-13-23-26(5)18(19)4/h11-13H,6-10,14H2,1-5H3
• InChIKey: PEQSRZRFHIDHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-{4-[(1,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• 别名: 2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9671242
• LogD (pH = 7.4): 2.761184
• Log P: 3.629079
• 摩尔折射率: 127.4302 cm^3
• 极化性: 44.26673 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: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.16
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3