1-[(4-hydroxy-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-yl)methyl]-3,3-dimethylurea

• ChemBase编号: 830056
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(CNC(=O)N(C)C)(O)CCC1
• Canonical SMILES: O=C(N(C)C)NCC1(O)CCCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C17H24N6O3/c1-21(2)16(25)19-12-17(26)5-3-8-22(10-6-17)15(24)13-11-20-23-9-4-7-18-14(13)23/h4,7,9,11,26H,3,5-6,8,10,12H2,1-2H3,(H,19,25)
• InChIKey: FCCZJWCKPXCFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-yl)methyl]-3,3-dimethylurea
• IUPAC传统名: 1-[(4-hydroxy-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azepan-4-yl)methyl]-3,3-dimethylurea
• 别名: N'-{[4-hydroxy-1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-azepanyl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.172431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1541781
• LogD (pH = 7.4): -1.1541747
• Log P: -1.1541746
• 摩尔折射率: 106.7676 cm^3
• 极化性: 35.96985 Å^3
• 极化表面积: 103.07 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: 2
• Log P: -2.72
• LOG S: -0.81
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 3