N,1,3-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 655971
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C18H23N3O3S/c1-13-6-8-14(9-7-13)25-11-5-10-19(2)17(23)15-12-16(22)21(4)18(24)20(15)3/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: ULACBBMAZWFYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-2,6-dioxopyrimidine-4-carboxamide
• 别名: N,1,3-trimethyl-N-{3-[(4-methylphenyl)thio]propyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7596381
• LogD (pH = 7.4): 1.7596383
• Log P: 1.7596383
• 摩尔折射率: 101.4873 cm^3
• 极化性: 38.064087 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.04
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 6