1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-4-methyl-1,4-diazepane

• ChemBase编号: 463021
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCCN(CC1)C)OC
• InChI: InChI=1S/C23H28N6O3/c1-16-19(22(30)28-11-5-10-27(2)12-13-28)15-25-29(16)23-24-9-8-20(26-23)18-14-17(31-3)6-7-21(18)32-4/h6-9,14-15H,5,10-13H2,1-4H3
• InChIKey: UCWDTBBRQYXRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}-4-methyl-1,4-diazepane
• 别名: 1-({1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.2829479
• LogD (pH = 7.4): 1.4332879
• Log P: 1.9367062
• 摩尔折射率: 123.6576 cm^3
• 极化性: 47.394882 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.33
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 3