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

• ChemBase编号: 522310
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12n(nc(c1)CNc1nc(cc(n1)C)C1CCC1)CCCN(C2)C(=O)C
• Canonical SMILES: Cc1nc(NCc2cc3n(n2)CCCN(C3)C(=O)C)nc(c1)C1CCC1
• InChI: InChI=1S/C19H26N6O/c1-13-9-18(15-5-3-6-15)22-19(21-13)20-11-16-10-17-12-24(14(2)26)7-4-8-25(17)23-16/h9-10,15H,3-8,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: HFYNLSJYDFFGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-cyclobutyl-6-methylpyrimidin-2-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-{[(4-cyclobutyl-6-methylpyrimidin-2-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]-4-cyclobutyl-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.134813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82117337
• LogD (pH = 7.4): 0.8978637
• Log P: 0.8989369
• 摩尔折射率: 112.6269 cm^3
• 极化性: 37.780212 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: 1.28
• LOG S: -2.88
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4