N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 401653
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CN1CCN(c2ncccn2)CC1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H26N8O/c1-14(2)25-13-20-21-15(25)11-22(3)16(26)12-23-7-9-24(10-8-23)17-18-5-4-6-19-17/h4-6,13-14H,7-12H2,1-3H3
• InChIKey: BUPRPURYHIGKCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.97957575
• LogD (pH = 7.4): -0.49371138
• Log P: -0.48214534
• 摩尔折射率: 102.0219 cm^3
• 极化性: 37.42104 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.64
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6