2-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline

• ChemBase编号: 471286
• 分子式: C23H32N6
• 平均质量: 392.54038
• 单一同位素质量: 392.26884505
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2c(nn(c2)CC)C)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C23H32N6/c1-6-29-15-20(18(4)26-29)14-27-8-7-9-28(11-10-27)23-24-19(5)21-12-16(2)17(3)13-22(21)25-23/h12-13,15H,6-11,14H2,1-5H3
• InChIKey: AUGPNMXZAWILPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• IUPAC传统名: 2-{4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-4,6,7-trimethylquinazoline
• 别名: 2-{4-[(1-ethyl-3-methyl-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): 1.3363167
• LogD (pH = 7.4): 3.1287813
• Log P: 3.917696
• 摩尔折射率: 131.6206 cm^3
• 极化性: 46.11046 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.32
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3