N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 765021
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H26N6O2/c1-14-11-15(2)23-18(27-3)16(14)12-22-17(26)13-24-7-9-25(10-8-24)19-20-5-4-6-21-19/h4-6,11H,7-10,12-13H2,1-3H3,(H,22,26)
• InChIKey: JSCZRWKTFZLVAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.761499
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.74801415
• LogD (pH = 7.4): 1.1583029
• Log P: 1.1667802
• 摩尔折射率: 104.8156 cm^3
• 极化性: 39.33362 Å^3
• 极化表面积: 83.48 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: 1
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 6