1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 464847
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12n(ncc1CN1CCN(c3ncccn3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N7/c1-14-11-15(2)25-17(22-14)16(12-21-25)13-23-7-4-8-24(10-9-23)18-19-5-3-6-20-18/h3,5-6,11-12H,4,7-10,13H2,1-2H3
• InChIKey: VUZBQEDJGAGCQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6394107
• LogD (pH = 7.4): 1.0460125
• Log P: 1.4787761
• 摩尔折射率: 110.0818 cm^3
• 极化性: 36.7024 Å^3
• 极化表面积: 62.45 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.23
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 3