3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 861373
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H18N4O3/c21-14-11(9-18-16(23)20-14)8-17-15(22)19-13-7-3-5-10-4-1-2-6-12(10)13/h3,5,7,9H,1-2,4,6,8H2,(H2,17,19,22)(H2,18,20,21,23)
• InChIKey: SREPTQFZPHWWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 9.668468
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.3313771
• LogD (pH = 7.4): 1.3290988
• Log P: 1.3314064
• 摩尔折射率: 85.8164 cm^3
• 极化性: 31.688883 Å^3
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.44
• LOG S: -3.58
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 3