N-[2-(azepan-1-yl)-2-phenylethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 581512
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(N1CCCCCC1)c1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCC(c2ccccc2)N2CCCCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C21H28N4O3/c1-23-17(14-19(26)24(2)21(23)28)20(27)22-15-18(16-10-6-5-7-11-16)25-12-8-3-4-9-13-25/h5-7,10-11,14,18H,3-4,8-9,12-13,15H2,1-2H3,(H,22,27)
• InChIKey: GDATVGJZJSUONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.300846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4061075
• LogD (pH = 7.4): 0.23620772
• Log P: 1.7342405
• 摩尔折射率: 108.8318 cm^3
• 极化性: 41.409428 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.21
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 5