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

• ChemBase编号: 864980
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N6O3/c1-12(2)10-23-4-3-5-24-15(11-23)7-14(22-24)9-19-16(25)6-13-8-20-18(27)21-17(13)26/h7-8,12H,3-6,9-11H2,1-2H3,(H,19,25)(H2,20,21,26,27)
• InChIKey: ZNIDOYWTPMMBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-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-1,3-dihydropyrimidin-5-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-1,2,3,4-tetrahydropyrimidin-5-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: 9.700487
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5554924
• LogD (pH = 7.4): -1.8043168
• Log P: -0.8872306
• 摩尔折射率: 111.3663 cm^3
• 极化性: 38.188095 Å^3
• 极化表面积: 108.36 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: 3
• Log P: -0.27
• LOG S: -3.01
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 6