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

• ChemBase编号: 665284
• 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)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H28N4O/c1-13-12-14(2)20-16(19-13)9-10-18-17(22)8-7-15-6-4-5-11-21(15)3/h12,15H,4-11H2,1-3H3,(H,18,22)
• InChIKey: CJWOKIBTGWZANV-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-2-yl)propanamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.702072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1657524
• LogD (pH = 7.4): -0.7891304
• Log P: 1.3262789
• 摩尔折射率: 88.7282 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: 1.27
• LOG S: -2.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6