N-(2,5-dimethyl-3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 477476
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(c(cc1C)CN1CCN(c2ncccc2C)CC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H27N5O/c1-14-6-5-7-20-19(14)23-10-8-22(9-11-23)13-18-12-15(2)24(16(18)3)21-17(4)25/h5-7,12H,8-11,13H2,1-4H3,(H,21,25)
• InChIKey: AXPPRFKBSVMGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethyl-3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(2,5-dimethyl-3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrrol-1-yl)acetamide
• 别名: N-(2,5-dimethyl-3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.8254595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6163196
• LogD (pH = 7.4): 1.3846698
• Log P: 1.763523
• 摩尔折射率: 103.6819 cm^3
• 极化性: 38.04693 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.02
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4