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

• ChemBase编号: 557049
• 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)c1cc(ncc1)NC)CCCN(C2)C1CCCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H30N6O/c1-22-20-12-16(8-9-23-20)21(28)24-14-17-13-19-15-26(10-5-11-27(19)25-17)18-6-3-2-4-7-18/h8-9,12-13,18H,2-7,10-11,14-15H2,1H3,(H,22,23)(H,24,28)
• InChIKey: AUJISBZCQQZXHX-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-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.132973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0018975
• LogD (pH = 7.4): 0.86509156
• Log P: 1.6800337
• 摩尔折射率: 123.7081 cm^3
• 极化性: 41.88851 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5