5-[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: 661235
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c1-13(2)14-5-7-16(8-6-14)22-17-4-3-9-24(12-17)18(25)10-15-11-21-20(27)23-19(15)26/h5-8,11,13,17,22H,3-4,9-10,12H2,1-2H3,(H2,21,23,26,27)
• InChIKey: OQTDWKLYDBZJSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2288722
• LogD (pH = 7.4): 1.2869612
• Log P: 1.2900686
• 摩尔折射率: 103.8932 cm^3
• 极化性: 39.11803 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 2.39
• LOG S: -3.94
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5