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

• ChemBase编号: 457389
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H22N8O/c1-12-9-15(26)22-17(21-12)20-5-8-24-7-4-19-16(24)14-10-13-11-18-3-2-6-25(13)23-14/h4,7,9-10,18H,2-3,5-6,8,11H2,1H3,(H2,20,21,22,26)
• InChIKey: QDQXJGGFMJBZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]amino}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]amino}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]ethyl}amino)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.290874
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.296104
• LogD (pH = 7.4): -1.6321084
• Log P: -0.61971754
• 摩尔折射率: 120.3376 cm^3
• 极化性: 37.236538 Å^3
• 极化表面积: 101.16 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: 5
• 质子供体: 3
• Log P: -1.64
• LOG S: -1.69
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 5