ethyl(methyl){[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase编号: 359725
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(nc(n2c1cccc2)C)CN1Cc2n(nc(c2)CN(CC)C)CCC1
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CCC2)Cc1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C20H28N6/c1-4-23(3)13-17-12-18-14-24(9-7-11-26(18)22-17)15-19-20-8-5-6-10-25(20)16(2)21-19/h5-6,8,10,12H,4,7,9,11,13-15H2,1-3H3
• InChIKey: AGLQKQYEKMDIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl){[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: ethyl(methyl){[5-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: N-methyl-N-({5-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)ethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.59
• 极化表面积: 41.6 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.036832
• LogD (pH = 7.4): 0.080906495
• Log P: 0.89778477
• 摩尔折射率: 117.8569 cm^3
• 极化性: 40.948223 Å^3
• 极化表面积: 41.6 Å^2
• 可自由旋转的化学键: 5