4-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 778623
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c(nc(nc1)C(C)C)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)16-19-10-15(13(3)20-16)17(22)18-8-7-14-6-5-9-21(4)11-14/h10,12,14H,5-9,11H2,1-4H3,(H,18,22)
• InChIKey: KGVUPOXGVUPXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.573486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6177148
• LogD (pH = 7.4): -0.1680018
• Log P: 1.8370284
• 摩尔折射率: 89.9848 cm^3
• 极化性: 34.115627 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5