2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 523228
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(CCc1ccccc1)C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1c[nH]c(=O)n(c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O3/c1-23-11-9-18(10-12-23)25(13-8-16-6-4-3-5-7-16)19(26)14-17-15-22-21(28)24(2)20(17)27/h3-7,15,18H,8-14H2,1-2H3,(H,22,28)
• InChIKey: YFVKEABMBCIHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.561372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2766933
• LogD (pH = 7.4): -0.51997983
• Log P: 0.5686124
• 摩尔折射率: 107.9238 cm^3
• 极化性: 41.412052 Å^3
• 极化表面积: 72.96 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: 2.14
• LOG S: -3.83
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6