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

• ChemBase编号: 557183
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CCN(c3cc(ncc3)C)CCC2)ncc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)c1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N7/c1-15-14-18(6-8-22-15)27-10-5-11-28(13-12-27)21-23-9-7-19(24-21)20-16(2)25-26(4)17(20)3/h6-9,14H,5,10-13H2,1-4H3
• InChIKey: RXZAPTQKNFLQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
• 别名: 1-(2-methylpyridin-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): 0.88976586
• LogD (pH = 7.4): 1.0873077
• Log P: 2.34033
• 摩尔折射率: 124.3543 cm^3
• 极化性: 42.80817 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: 2.39
• LOG S: -4.0
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3