4-{[4-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 372582
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CCN(C(=O)N(C)C)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-15(2)21-18(22-19(14)26)17-7-5-16(6-8-17)13-24-9-11-25(12-10-24)20(27)23(3)4/h5-8H,9-13H2,1-4H3,(H,21,22,26)
• InChIKey: SLSLAVVZDAGSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-{[4-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[4-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.029455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15646042
• LogD (pH = 7.4): 0.9833802
• Log P: 1.071931
• 摩尔折射率: 107.5305 cm^3
• 极化性: 40.201954 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3