5-methyl-1-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 677991
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H18N4O3/c1-11-9-19(16(23)18-15(11)22)10-14(21)20-8-4-6-13(20)12-5-2-3-7-17-12/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,18,22,23)
• InChIKey: BVBCMAWPZVEQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-oxo-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.074068986
• LogD (pH = 7.4): 0.087098256
• Log P: 0.088354714
• 摩尔折射率: 82.1431 cm^3
• 极化性: 31.662188 Å^3
• 极化表面积: 82.61 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: -0.22
• LOG S: -1.31
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3