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

• ChemBase编号: 452567
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(ncc(c1)C1=CCN(Cc2cc(=O)[nH]c(=O)[nH]2)CC1)c1ncccc1C
• Canonical SMILES: O=c1cc(CN2CCC(=CC2)c2cnn(c2)c2ncccc2C)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H20N6O2/c1-13-3-2-6-20-18(13)25-11-15(10-21-25)14-4-7-24(8-5-14)12-16-9-17(26)23-19(27)22-16/h2-4,6,9-11H,5,7-8,12H2,1H3,(H2,22,23,26,27)
• InChIKey: FYCWUMAKLFDASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-({4-[1-(3-methylpyridin-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-[1-(3-methylpyridin-2-yl)-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: 9.689325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2637835
• LogD (pH = 7.4): 1.0245453
• Log P: 1.1448938
• 摩尔折射率: 104.1 cm^3
• 极化性: 38.110065 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.44
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4