N-butyl-1,3-dimethyl-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 760114
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CC#Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-4-5-13-23(14-9-12-16-10-7-6-8-11-16)19(25)17-15-18(24)22(3)20(26)21(17)2/h6-8,10-11,15H,4-5,13-14H2,1-3H3
• InChIKey: QZBUXPYSBZECFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1,3-dimethyl-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-butyl-1,3-dimethyl-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)pyrimidine-4-carboxamide
• 别名: N-butyl-1,3-dimethyl-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-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): 2.382313
• LogD (pH = 7.4): 2.3823133
• Log P: 2.3823133
• 摩尔折射率: 98.8017 cm^3
• 极化性: 37.667065 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.58
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 7