1-(3-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 745620
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c1-14-5-6-16(12-15(14)2)21-17-4-3-9-24(13-17)19(26)8-11-23-10-7-18(25)22-20(23)27/h5-7,10,12,17,21H,3-4,8-9,11,13H2,1-2H3,(H,22,25,27)
• InChIKey: ZBKXSSKYGKKWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(3-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-3-oxopropyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4004774
• LogD (pH = 7.4): 1.4875748
• Log P: 1.4906969
• 摩尔折射率: 104.842 cm^3
• 极化性: 39.04396 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: 1.22
• LOG S: -2.94
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5