3,3-dimethyl-1-{[5-(quinolin-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

• ChemBase编号: 326295
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c2c(nccc2)ccc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H26N6O/c1-25(2)21(28)23-13-17-12-18-15-26(10-5-11-27(18)24-17)14-16-6-3-8-20-19(16)7-4-9-22-20/h3-4,6-9,12H,5,10-11,13-15H2,1-2H3,(H,23,28)
• InChIKey: MROJVTWIXXVNQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75580865
• LogD (pH = 7.4): 0.85550714
• Log P: 1.1729598
• 摩尔折射率: 120.677 cm^3
• 极化性: 42.977142 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.33
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4