N2-benzyl-6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1,3,5-triazine-2,4-diamine

• ChemBase编号: 827930
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N8/c18-15-21-16(20-9-13-5-2-1-3-6-13)23-17(22-15)24-7-4-8-25-12-19-10-14(25)11-24/h1-3,5-6,10,12H,4,7-9,11H2,(H3,18,20,21,22,23)
• InChIKey: VDMFZRQSHQXOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-benzyl-6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-benzyl-6-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1,3,5-triazine-2,4-diamine
• 别名: N-benzyl-6-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.295643
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.30954865
• LogD (pH = 7.4): 1.3268105
• Log P: 2.0065744
• 摩尔折射率: 101.533 cm^3
• 极化性: 35.466763 Å^3
• 极化表面积: 97.78 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: 2
• Log P: -0.85
• LOG S: -2.24
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 4