1-(pyrimidin-2-yl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

• ChemBase编号: 539480
• 分子式: C22H28N6O3
• 平均质量: 424.49612
• 单一同位素质量: 424.22228879
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1n[nH]cc1CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H28N6O3/c1-29-18-12-16(13-19(30-2)21(18)31-3)20-17(14-25-26-20)15-27-8-5-9-28(11-10-27)22-23-6-4-7-24-22/h4,6-7,12-14H,5,8-11,15H2,1-3H3,(H,25,26)
• InChIKey: XBNIDNXDBRRPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(pyrimidin-2-yl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-(2-pyrimidinyl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.443794
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.31640533
• LogD (pH = 7.4): 1.4578807
• Log P: 2.3323636
• 摩尔折射率: 120.4662 cm^3
• 极化性: 46.427002 Å^3
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.7
• 极化表面积: 88.63 Å^2
• 可自由旋转的化学键: 4