2,6-dimethoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 351404
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(nc(cc1OC)C(=O)NCCC1CN(CCC1)C)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C15H24N4O3/c1-19-8-4-5-11(10-19)6-7-16-14(20)12-9-13(21-2)18-15(17-12)22-3/h9,11H,4-8,10H2,1-3H3,(H,16,20)
• InChIKey: CXGDGQBEMAZWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.288626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9588025
• LogD (pH = 7.4): -0.6014836
• Log P: 1.3997787
• 摩尔折射率: 84.3814 cm^3
• 极化性: 31.99529 Å^3
• 极化表面积: 76.58 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: 1.79
• LOG S: -2.98
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6