5-[2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 818335
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-23(2)13-14-6-8-15(9-7-14)17-5-3-4-10-24(17)18(25)11-16-12-21-20(27)22-19(16)26/h6-9,12,17H,3-5,10-11,13H2,1-2H3,(H2,21,22,26,27)
• InChIKey: IXSYBLCSUHGOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-oxoethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.74376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2757976
• LogD (pH = 7.4): -0.64764756
• Log P: 0.536904
• 摩尔折射率: 103.1759 cm^3
• 极化性: 39.566254 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.36
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5