N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 662173
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H28N4O/c1-13-11-14(2)20-16(19-13)8-9-18-17(22)7-6-15-5-4-10-21(3)12-15/h11,15H,4-10,12H2,1-3H3,(H,18,22)
• InChIKey: BRDUWRAUXMQQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.702797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0924656
• LogD (pH = 7.4): -0.4727461
• Log P: 1.2237152
• 摩尔折射率: 88.858 cm^3
• 极化性: 34.32724 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6