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

• ChemBase编号: 476081
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: c1(nc(cc(n1)OC)OC)N1Cc2n(nc(c2)CNC(=O)N(C)C)CCC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C17H25N7O3/c1-22(2)17(25)18-10-12-8-13-11-23(6-5-7-24(13)21-12)16-19-14(26-3)9-15(20-16)27-4/h8-9H,5-7,10-11H2,1-4H3,(H,18,25)
• InChIKey: WSYICMWTJWLIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(4,6-dimethoxypyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[5-(4,6-dimethoxypyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[5-(4,6-dimethoxypyrimidin-2-yl)-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: 14.032112
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7876202
• LogD (pH = 7.4): 0.8105006
• Log P: 0.8108005
• 摩尔折射率: 112.8053 cm^3
• 极化性: 37.476254 Å^3
• 极化表面积: 97.64 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.26
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 5