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

• ChemBase编号: 723903
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN2CCN(C(=O)N(C)C)CC2)cc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O3/c1-23(2)20(27)25-10-8-24(9-11-25)13-15-4-6-16(7-5-15)19-21-17(14-28-3)12-18(26)22-19/h4-7,12H,8-11,13-14H2,1-3H3,(H,21,22,26)
• InChIKey: MXZJMPKPKMFYHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.057397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9552868
• LogD (pH = 7.4): 0.18468285
• Log P: 0.27259701
• 摩尔折射率: 109.4683 cm^3
• 极化性: 40.90779 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.87
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5