1-(pyridin-4-yl)-4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase编号: 650931
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CCN(c3ccncc3)CCC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCCN(CC1)c1ccncc1)C)C
• InChI: InChI=1S/C20H25N7/c1-15-19(16(2)25(3)24-15)18-7-10-22-20(23-18)27-12-4-11-26(13-14-27)17-5-8-21-9-6-17/h5-10H,4,11-14H2,1-3H3
• InChIKey: HLOOSTRSJFJWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-yl)-4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(pyridin-4-yl)-4-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-pyridin-4-yl-4-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.223342
• LogD (pH = 7.4): 1.3712344
• Log P: 2.2089596
• 摩尔折射率: 119.7628 cm^3
• 极化性: 41.0419 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.47
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3