N,1,3-trimethyl-2,6-dioxo-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 462266
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H17N5O4/c1-20(16(24)14-9-15(23)22(3)17(25)21(14)2)10-11-8-13(19-26-11)12-6-4-5-7-18-12/h4-9H,10H2,1-3H3
• InChIKey: GZYDQZBGPGGYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-2,6-dioxo-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-2,6-dioxo-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-4-carboxamide
• 别名: N,1,3-trimethyl-2,6-dioxo-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07036161
• LogD (pH = 7.4): 0.070370264
• Log P: 0.070370376
• 摩尔折射率: 92.851 cm^3
• 极化性: 35.65281 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.46
• 极化表面积: 103.23 Å^2
• 可自由旋转的化学键: 4