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

• ChemBase编号: 579782
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12n(nc(c1)CNc1nc(C3CCCC3)ccn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-14(26)24-9-4-10-25-17(13-24)11-16(23-25)12-21-19-20-8-7-18(22-19)15-5-2-3-6-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,20,21,22)
• InChIKey: NWNOBUSOXTWFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-cyclopentylpyrimidin-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-cyclopentylpyrimidin-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-cyclopentylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.016433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1997526
• LogD (pH = 7.4): 1.2119771
• Log P: 1.2121354
• 摩尔折射率: 112.6364 cm^3
• 极化性: 37.856842 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: 1.38
• LOG S: -2.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4