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

• ChemBase编号: 444061
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-13-6-7-16(9-14(13)2)22-17-5-4-8-24(12-17)18(25)10-15-11-21-20(27)23(3)19(15)26/h6-7,9,11,17,22H,4-5,8,10,12H2,1-3H3,(H,21,27)
• InChIKey: RDAWFXFPFSITQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558027
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2076257
• LogD (pH = 7.4): 1.2940537
• Log P: 1.2955782
• 摩尔折射率: 104.6815 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4