2-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-N-methylpyridine-3-carboxamide

• ChemBase编号: 394794
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12n(nc(c1)CNc1c(C(=O)NC)cccn1)CCCN(C2)C1CCCCC1
• Canonical SMILES: CNC(=O)c1cccnc1NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H30N6O/c1-22-21(28)19-9-5-10-23-20(19)24-14-16-13-18-15-26(11-6-12-27(18)25-16)17-7-3-2-4-8-17/h5,9-10,13,17H,2-4,6-8,11-12,14-15H2,1H3,(H,22,28)(H,23,24)
• InChIKey: UWFMLTBNSUFVLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-N-methylpyridine-3-carboxamide
• 别名: 2-{[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.137121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4434682
• LogD (pH = 7.4): 1.5134485
• Log P: 2.3300338
• 摩尔折射率: 123.7081 cm^3
• 极化性: 41.889717 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: 2.97
• LOG S: -4.53
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5