1-(pyridin-3-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane

• ChemBase编号: 665744
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2cnccc2)CCC1)C
• Canonical SMILES: Cc1cc(N2CCCN(CC2)Cc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H26N6/c1-15-12-19(26-20(22-15)16(2)17(3)23-26)25-9-5-8-24(10-11-25)14-18-6-4-7-21-13-18/h4,6-7,12-13H,5,8-11,14H2,1-3H3
• InChIKey: YXWOJKKZZRRMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-diazepane
• 别名: 2,3,5-trimethyl-7-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• Log P: 2.07
• LOG S: -1.22
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 115.0509 cm^3
• 极化性: 39.347134 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.60224116
• LogD (pH = 7.4): 1.172399
• Log P: 2.0403492