2-methoxy-N-[(5-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

• ChemBase编号: 409650
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cnc(nc1)C(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-14(2)19-21-8-15(9-22-19)11-24-5-4-6-25-17(12-24)7-16(23-25)10-20-18(26)13-27-3/h7-9,14H,4-6,10-13H2,1-3H3,(H,20,26)
• InChIKey: XQIZMXHPZMHITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(5-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide
• IUPAC传统名: N-({5-[(2-isopropylpyrimidin-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-({5-[(2-isopropylpyrimidin-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.869713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3980652
• LogD (pH = 7.4): 0.17647064
• Log P: 0.45507172
• 摩尔折射率: 115.2291 cm^3
• 极化性: 39.589176 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.97
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7