1,3,6-trimethyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 497684
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(=O)c(c(n(c1=O)C)C)c1ccc(C(N2CCCCC2)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)c1c(C)n(C)c(=O)n(c1=O)C)N1CCCCC1
• InChI: InChI=1S/C20H27N3O2/c1-14(23-12-6-5-7-13-23)16-8-10-17(11-9-16)18-15(2)21(3)20(25)22(4)19(18)24/h8-11,14H,5-7,12-13H2,1-4H3
• InChIKey: PVJLYFZTFFQTAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3,6-trimethyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine-2,4-dione
• 别名: 1,3,6-trimethyl-5-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6831711
• LogD (pH = 7.4): 0.68567306
• Log P: 2.6705596
• 摩尔折射率: 101.1374 cm^3
• 极化性: 38.414043 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.09
• LOG S: -4.33
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 3