5-methyl-1-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 601117
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H28N4O3/c1-14(2)16-6-8-17(9-7-16)22-18-5-4-10-24(12-18)19(26)13-25-11-15(3)20(27)23-21(25)28/h6-9,11,14,18,22H,4-5,10,12-13H2,1-3H3,(H,23,27,28)
• InChIKey: KOTGQCHWVVMBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[2-oxo-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-(2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-5-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.001407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8096702
• LogD (pH = 7.4): 1.8655508
• Log P: 1.8674011
• 摩尔折射率: 108.6081 cm^3
• 极化性: 40.955097 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.91
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5