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

• ChemBase编号: 440405
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1c(N2Cc3n(nc(c3)CNC(=O)N(C)C)CCC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C18H28N8O/c1-5-24(4)16-7-8-19-17(21-16)25-9-6-10-26-15(13-25)11-14(22-26)12-20-18(27)23(2)3/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H,20,27)
• InChIKey: GNFZFNYCDSNEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{4-[ethyl(methyl)amino]pyrimidin-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-[ethyl(methyl)amino]pyrimidin-2-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,3-dimethylurea
• 别名: N'-[(5-{4-[ethyl(methyl)amino]pyrimidin-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: 14.3700285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15061381
• LogD (pH = 7.4): 0.8835371
• Log P: 0.9965373
• 摩尔折射率: 118.7426 cm^3
• 极化性: 39.03359 Å^3
• 极化表面积: 82.42 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: 1.47
• LOG S: -3.17
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 5