N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 653763
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(nc1)CC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H30N6O/c1-2-20-22-12-16(13-23-20)21(28)24-14-17-11-19-15-26(9-6-10-27(19)25-17)18-7-4-3-5-8-18/h11-13,18H,2-10,14-15H2,1H3,(H,24,28)
• InChIKey: XXTNISLUFGANGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.004499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75336355
• LogD (pH = 7.4): 1.0344661
• Log P: 1.84827
• 摩尔折射率: 121.2733 cm^3
• 极化性: 41.62817 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.46
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5