N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase编号: 718879
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCc2nc(cc(n2)C)C)CC1
• Canonical SMILES: O=C(NCc1nc(C)cc(n1)C)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-16-5-4-6-19(13-16)26-11-9-25(10-12-26)8-7-21(27)22-15-20-23-17(2)14-18(3)24-20/h4-6,13-14H,7-12,15H2,1-3H3,(H,22,27)
• InChIKey: RAKXWIDFLQFTRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.35674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1991968
• LogD (pH = 7.4): 1.5822643
• Log P: 2.328589
• 摩尔折射率: 109.0514 cm^3
• 极化性: 41.30253 Å^3
• 极化表面积: 61.36 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: 2.1
• LOG S: -3.67
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6