2,6-dimethyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridine

• ChemBase编号: 839825
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c2n(c3c(nc(cc3)C)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1ccc(c(n1)C)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N6/c1-12-4-5-16(13(2)20-12)22-9-7-19-17(22)15-10-14-11-18-6-3-8-23(14)21-15/h4-5,7,9-10,18H,3,6,8,11H2,1-2H3
• InChIKey: YRXSPCHPZGDFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridine
• IUPAC传统名: 2,6-dimethyl-3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)pyridine
• 别名: 2-[1-(2,6-dimethyl-3-pyridinyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9777894
• LogD (pH = 7.4): -0.5048831
• Log P: 0.9867436
• 摩尔折射率: 120.6874 cm^3
• 极化性: 35.223507 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.41
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 2