N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 757308
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: [C@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H23N5O2/c25-16-12-14-4-1-2-5-15(14)18(16)22-17(26)13-23-8-10-24(11-9-23)19-20-6-3-7-21-19/h1-7,16,18,25H,8-13H2,(H,22,26)/t16-,18+/m0/s1
• InChIKey: PFHKGXZUHZDAJV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.650689
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34430608
• LogD (pH = 7.4): 0.76311016
• Log P: 0.7721954
• 摩尔折射率: 99.5054 cm^3
• 极化性: 37.744812 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4