5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 848664
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(ncc(c1)C1=CCN(Cc2c(=O)[nH]c(=O)[nH]c2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C1=CCN(CC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H21N5O2/c1-14-4-2-3-5-18(14)25-13-16(11-22-25)15-6-8-24(9-7-15)12-17-10-21-20(27)23-19(17)26/h2-6,10-11,13H,7-9,12H2,1H3,(H2,21,23,26,27)
• InChIKey: CQGAOEGZKLJQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-({4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.680388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5958295
• LogD (pH = 7.4): 1.1425345
• Log P: 1.6138334
• 摩尔折射率: 104.7124 cm^3
• 极化性: 39.660187 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.41
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4