2-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 719065
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(N2CCN(C(=O)c3cc(=O)c(c[nH]3)OC)CC2)nc(cc(n1)C)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H21N5O3/c1-11-8-12(2)20-17(19-11)22-6-4-21(5-7-22)16(24)13-9-14(23)15(25-3)10-18-13/h8-10H,4-7H2,1-3H3,(H,18,23)
• InChIKey: XOOMWPOXYPYBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.244573
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.05249806
• LogD (pH = 7.4): 0.15657221
• Log P: 0.1640465
• 摩尔折射率: 95.5978 cm^3
• 极化性: 34.689995 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.74
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3