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

• ChemBase编号: 361345
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H23N5O3/c1-12-10-23(18(26)20-17(12)25)11-16(24)22-6-4-21(5-7-22)15-8-13(2)19-14(3)9-15/h8-10H,4-7,11H2,1-3H3,(H,20,25,26)
• InChIKey: JSIVCNKXWWSGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.245781
• LogD (pH = 7.4): -1.9475113
• Log P: -0.7074994
• 摩尔折射率: 96.498 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: 0.35
• LOG S: -3.42
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 3