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

• ChemBase编号: 712029
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H19N7O2/c24-15-11(9-19-16(25)20-15)2-6-22-7-4-18-14(22)13-8-12-10-17-3-1-5-23(12)21-13/h4,7-9,17H,1-3,5-6,10H2,(H2,19,20,24,25)
• InChIKey: MYJBSGYEHDGNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.04038
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.736393
• LogD (pH = 7.4): -2.099724
• Log P: -0.9170252
• 摩尔折射率: 112.1592 cm^3
• 极化性: 34.764313 Å^3
• 极化表面积: 105.87 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: 3
• Log P: -1.43
• LOG S: -1.78
• 极化表面积: 113.39 Å^2
• 可自由旋转的化学键: 4