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

• ChemBase编号: 602994
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1n2c(cc1CN(Cc1c3ncccc3ccc1)C)CNCCC2
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5/c1-23(13-16-6-2-5-15-7-3-9-21-19(15)16)14-17-11-18-12-20-8-4-10-24(18)22-17/h2-3,5-7,9,11,20H,4,8,10,12-14H2,1H3
• InChIKey: RWJXZVHTYHSQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})(quinolin-8-ylmethyl)amine
• IUPAC传统名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})(quinolin-8-ylmethyl)amine
• 别名: N-methyl-1-(8-quinolinyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8450503
• LogD (pH = 7.4): 0.22854303
• Log P: 1.6728871
• 摩尔折射率: 107.5377 cm^3
• 极化性: 38.527145 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.55
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4