1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 785480
• 分子式: C24H26N6
• 平均质量: 398.50344
• 单一同位素质量: 398.22189486
• SMILES: n12c(nc(cc1N1CCN(Cc3ncccc3)CCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCCN(CC1)Cc1ccccn1)c1ccccc1
• InChI: InChI=1S/C24H26N6/c1-19-16-23-26-22(20-8-3-2-4-9-20)17-24(30(23)27-19)29-13-7-12-28(14-15-29)18-21-10-5-6-11-25-21/h2-6,8-11,16-17H,7,12-15,18H2,1H3
• InChIKey: VIHXXNTYMRCTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 2-methyl-5-phenyl-7-[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.433633
• LogD (pH = 7.4): 3.1041307
• Log P: 3.5101051
• 摩尔折射率: 129.6602 cm^3
• 极化性: 46.82165 Å^3
• 极化表面积: 49.56 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.33
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4