N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 675096
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1cc(no1)c1ccncc1)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H17N5O4/c1-21(15(23)7-12-9-19-17(25)22(2)16(12)24)10-13-8-14(20-26-13)11-3-5-18-6-4-11/h3-6,8-9H,7,10H2,1-2H3,(H,19,25)
• InChIKey: WHOOVLSGCYEOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.558019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6517025
• LogD (pH = 7.4): -0.6472642
• Log P: -0.6469051
• 摩尔折射率: 91.6445 cm^3
• 极化性: 35.64478 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.44
• 极化表面积: 114.09 Å^2
• 可自由旋转的化学键: 5