2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 377910
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12n(nc(c1)CNC(=O)Cc1c(=O)[nH]c(nc1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-3-5-23-6-4-7-24-16(12-23)9-15(22-24)11-20-17(25)8-14-10-19-13(2)21-18(14)26/h9-10H,3-8,11-12H2,1-2H3,(H,20,25)(H,19,21,26)
• InChIKey: AUUMAPZGTQCLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(5-propyl-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: 9.319809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6386256
• LogD (pH = 7.4): -1.9054534
• Log P: -1.0134562
• 摩尔折射率: 110.2751 cm^3
• 极化性: 37.67048 Å^3
• 极化表面积: 91.62 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: -0.68
• LOG S: -2.54
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6