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

• ChemBase编号: 673354
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12n(nc(c1)CN(Cc1cc3nccnc3cc1)C)CCCN(C2)C
• Canonical SMILES: CN(Cc1cc2n(n1)CCCN(C2)C)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H24N6/c1-23-8-3-9-25-17(14-23)11-16(22-25)13-24(2)12-15-4-5-18-19(10-15)21-7-6-20-18/h4-7,10-11H,3,8-9,12-14H2,1-2H3
• InChIKey: BDYUPINCBPMPGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2799366
• LogD (pH = 7.4): -0.40196446
• Log P: 1.2241129
• 摩尔折射率: 110.3035 cm^3
• 极化性: 39.454685 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 0.84
• LOG S: -1.36
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4