1-(2-{[(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 614047
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)c1ccccc1)CCCN(C2)C(=O)C
• Canonical SMILES: Cc1cc(NCc2cc3n(n2)CCCN(C3)C(=O)C)nc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-15-11-20(24-21(23-15)17-7-4-3-5-8-17)22-13-18-12-19-14-26(16(2)28)9-6-10-27(19)25-18/h3-5,7-8,11-12H,6,9-10,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: UHMKXLKHBVXGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(6-methyl-2-phenylpyrimidin-4-yl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-methyl-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.858353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2153677
• LogD (pH = 7.4): 1.9999827
• Log P: 2.0296714
• 摩尔折射率: 131.8138 cm^3
• 极化性: 41.47698 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4