3-methyl-N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]pyridin-4-amine

• ChemBase编号: 394907
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H23N7/c1-14-12-20-5-3-16(14)21-6-9-24-10-7-22-18(24)17-11-15-13-19-4-2-8-25(15)23-17/h3,5,7,10-12,19H,2,4,6,8-9,13H2,1H3,(H,20,21)
• InChIKey: JKAUWPBPIVXZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]pyridin-4-amine
• IUPAC传统名: 3-methyl-N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]pyridin-4-amine
• 别名: 3-methyl-N-{2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]ethyl}-4-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2161934
• LogD (pH = 7.4): -1.5274094
• Log P: 0.8539652
• 摩尔折射率: 120.7315 cm^3
• 极化性: 37.50704 Å^3
• 极化表面积: 72.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.06
• 极化表面积: 72.59 Å^2
• 可自由旋转的化学键: 5