N-(2,6-dimethoxypyridin-3-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 612617
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)Nc1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H25N5O3/c1-14-5-4-8-20-16(14)13-23-9-11-24(12-10-23)19(25)21-15-6-7-17(26-2)22-18(15)27-3/h4-8H,9-13H2,1-3H3,(H,21,25)
• InChIKey: OWRAWLPOKATYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethoxypyridin-3-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethoxypyridin-3-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-(2,6-dimethoxypyridin-3-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.288398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4158051
• LogD (pH = 7.4): 1.9171599
• Log P: 1.9294764
• 摩尔折射率: 103.8124 cm^3
• 极化性: 39.13174 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.74
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5