[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase编号: 783393
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: n1c(noc1CN(Cc1nn2c(c1)CN(c1ncccn1)CCC2)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)Cc1nn2c(c1)CN(CCC2)c1ncccn1
• InChI: InChI=1S/C19H24N8O/c1-25(13-17-22-18(24-28-17)14-4-5-14)11-15-10-16-12-26(8-3-9-27(16)23-15)19-20-6-2-7-21-19/h2,6-7,10,14H,3-5,8-9,11-13H2,1H3
• InChIKey: UQIVRDKZOVOHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl){[5-(pyrimidin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-{[5-(2-pyrimidinyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.600505
• LogD (pH = 7.4): 1.7022543
• Log P: 1.7037122
• 摩尔折射率: 117.9866 cm^3
• 极化性: 39.140938 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.48
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 6