2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

• ChemBase编号: 756013
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N6O3/c1-13(2)10-22-5-3-6-24-15(11-22)8-14(21-24)9-19-17(26)12-23-7-4-16(25)20-18(23)27/h4,7-8,13H,3,5-6,9-12H2,1-2H3,(H,19,26)(H,20,25,27)
• InChIKey: IKFMVJKLCFFNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.769564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3737206
• LogD (pH = 7.4): -1.6222013
• Log P: -0.693694
• 摩尔折射率: 111.7241 cm^3
• 极化性: 38.188095 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.44
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 6