1,3-dimethyl-2,6-dioxo-N-[3-(2-propoxyphenyl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 740534
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCc1c(OCCC)cccc1)C
• Canonical SMILES: CCCOc1ccccc1CCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H25N3O4/c1-4-12-26-16-10-6-5-8-14(16)9-7-11-20-18(24)15-13-17(23)22(3)19(25)21(15)2/h5-6,8,10,13H,4,7,9,11-12H2,1-3H3,(H,20,24)
• InChIKey: ITQBDKCQVCMZHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[3-(2-propoxyphenyl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[3-(2-propoxyphenyl)propyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[3-(2-propoxyphenyl)propyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8157829
• LogD (pH = 7.4): 1.8157831
• Log P: 1.8157831
• 摩尔折射率: 99.4913 cm^3
• 极化性: 37.62507 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.23
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 8