1-({5-[(5-ethylpyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 643948
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-15-6-7-16(20-11-15)13-24-8-5-9-25-18(14-24)10-17(22-25)12-21-19(26)23(2)3/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3,(H,21,26)
• InChIKey: YOSBCWVKSJLVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(5-ethylpyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(5-ethylpyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(5-ethylpyridin-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.673422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69502795
• LogD (pH = 7.4): 0.68593806
• Log P: 0.8370947
• 摩尔折射率: 113.7188 cm^3
• 极化性: 39.06593 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.87
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5