[(5-ethylpyridin-2-yl)methyl](methyl){[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase编号: 733402
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c12n(nc(c1)CN(Cc1ncc(cc1)CC)C)CCCN(C2)CC1COCC1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1nn2c(c1)CN(CCC2)CC1COCC1)C
• InChI: InChI=1S/C22H33N5O/c1-3-18-5-6-20(23-12-18)14-25(2)15-21-11-22-16-26(8-4-9-27(22)24-21)13-19-7-10-28-17-19/h5-6,11-12,19H,3-4,7-10,13-17H2,1-2H3
• InChIKey: SPDSBWRRBRQCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl){[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl){[5-(oxolan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-methyl-N-{[5-(tetrahydro-3-furanylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3409873
• LogD (pH = 7.4): 0.8108634
• Log P: 1.7388448
• 摩尔折射率: 124.4679 cm^3
• 极化性: 43.737576 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -0.76
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7