N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 736850
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(nc(cc(n1)C)C)CN1CC(=CCC1)CN(C(=O)C)C
• Canonical SMILES: CC(=O)N(CC1=CCCN(C1)Cc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H24N4O/c1-12-8-13(2)18-16(17-12)11-20-7-5-6-15(10-20)9-19(4)14(3)21/h6,8H,5,7,9-11H2,1-4H3
• InChIKey: KJUPWBXWYXXSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N-methylacetamide
• 别名: N-({1-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09775842
• LogD (pH = 7.4): 0.45482057
• Log P: 0.46929422
• 摩尔折射率: 85.118 cm^3
• 极化性: 32.243233 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4