4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-cyclopentylpiperazin-2-one

• ChemBase编号: 863980
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)NCc2ccccc2)CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H27N5O/c27-20-16-25(10-11-26(20)19-8-4-5-9-19)15-18-13-23-21(24-14-18)22-12-17-6-2-1-3-7-17/h1-3,6-7,13-14,19H,4-5,8-12,15-16H2,(H,22,23,24)
• InChIKey: JYORLNLCRXRWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-cyclopentylpiperazin-2-one
• 别名: 4-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-cyclopentylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.624544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9621109
• LogD (pH = 7.4): 2.1654203
• Log P: 2.1687393
• 摩尔折射率: 108.1618 cm^3
• 极化性: 40.8013 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6