N-(3-hydroxypropyl)-1,3-dimethyl-2,6-dioxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 554875
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(C/C=C/c1ccccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-20-16(14-17(24)21(2)19(20)26)18(25)22(12-7-13-23)11-6-10-15-8-4-3-5-9-15/h3-6,8-10,14,23H,7,11-13H2,1-2H3/b10-6+
• InChIKey: VKSOKKLMJWNDMJ-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1,3-dimethyl-2,6-dioxo-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1,3-dimethyl-2,6-dioxo-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-4-carboxamide
• 别名: N-(3-hydroxypropyl)-1,3-dimethyl-2,6-dioxo-N-[(2E)-3-phenyl-2-propen-1-yl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56434315
• LogD (pH = 7.4): 0.56434363
• Log P: 0.5643437
• 摩尔折射率: 100.7725 cm^3
• 极化性: 37.39732 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.92
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 7