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

• ChemBase编号: 711052
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H28N6O2/c1-4-6-23-7-5-8-25-17(12-23)10-16(22-25)11-20-18(26)13-24-15(3)9-14(2)21-19(24)27/h9-10H,4-8,11-13H2,1-3H3,(H,20,26)
• InChIKey: PXYNQGWOXOHVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-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-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-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: 13.682246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.139013
• LogD (pH = 7.4): -1.4014469
• Log P: -0.2068977
• 摩尔折射率: 116.6576 cm^3
• 极化性: 39.50669 Å^3
• 极化表面积: 82.83 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: 1
• Log P: -0.51
• LOG S: -2.79
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6