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

• ChemBase编号: 450455
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1n2c(cc1CN(Cc1cc3nccnc3cc1)C)CNCCC2
• Canonical SMILES: CN(Cc1cc2n(n1)CCCNC2)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C18H22N6/c1-23(12-14-3-4-17-18(9-14)21-7-6-20-17)13-15-10-16-11-19-5-2-8-24(16)22-15/h3-4,6-7,9-10,19H,2,5,8,11-13H2,1H3
• InChIKey: SWJFITCCHSKZTB-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})(quinoxalin-6-ylmethyl)amine
• IUPAC传统名: methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})(quinoxalin-6-ylmethyl)amine
• 别名: N-methyl-1-(6-quinoxalinyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4164264
• LogD (pH = 7.4): -0.52619654
• Log P: 0.84106493
• 摩尔折射率: 105.0088 cm^3
• 极化性: 37.608936 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.89
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4