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

• ChemBase编号: 495415
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H23N5O3/c1-13-11-15(12-14(2)19-13)21-7-9-22(10-8-21)17(25)4-6-23-5-3-16(24)20-18(23)26/h3,5,11-12H,4,6-10H2,1-2H3,(H,20,24,26)
• InChIKey: UFYZZFQZGRRNOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.890407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4043288
• LogD (pH = 7.4): -2.1068368
• Log P: -0.9982483
• 摩尔折射率: 96.8403 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.91
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 4