3-[(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 356239
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1Cc2n(nc(c2)CN(CC)C)CCC1
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CCC2)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C22H29N5O/c1-4-24(2)15-19-13-20-16-26(10-7-11-27(20)23-19)14-18-12-17-8-5-6-9-21(17)25(3)22(18)28/h5-6,8-9,12-13H,4,7,10-11,14-16H2,1-3H3
• InChIKey: ACKKMQXRNMRPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(2-{[ethyl(methyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1-methylquinolin-2-one
• 别名: 3-{[2-{[ethyl(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}-1-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9652305
• LogD (pH = 7.4): 1.0894737
• Log P: 1.62518
• 摩尔折射率: 125.3127 cm^3
• 极化性: 43.211708 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.19
• LOG S: -3.84
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 5