5-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 693838
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-12-8-15(9-13(2)20-12)22-4-6-23(7-5-22)16(24)10-14-11-19-18(26)21(3)17(14)25/h8-9,11H,4-7,10H2,1-3H3,(H,19,26)
• InChIKey: JFOKGPMFYJGJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.581282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5994277
• LogD (pH = 7.4): -2.3003924
• Log P: -0.8704501
• 摩尔折射率: 96.6798 cm^3
• 极化性: 36.33511 Å^3
• 极化表面积: 85.85 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: 0.96
• LOG S: -2.63
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3