5-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 790605
• 分子式: C18H20F2N4O3
• 平均质量: 378.3732064
• 单一同位素质量: 378.15034696
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H20F2N4O3/c1-10-13(17(26)23-18(27)21-10)8-16(25)24-6-2-3-12(9-24)22-11-4-5-14(19)15(20)7-11/h4-5,7,12,22H,2-3,6,8-9H2,1H3,(H2,21,23,26,27)
• InChIKey: MHSKBMWLEKAULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-oxoethyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-2-oxoethyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5254136
• LogD (pH = 7.4): 0.5312031
• Log P: 0.53253603
• 摩尔折射率: 95.9543 cm^3
• 极化性: 35.01974 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4