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

• ChemBase编号: 405741
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC=C(c2cn(nc2)CC2CCCCC2)CC1
• Canonical SMILES: O=c1cc(CN2CCC(=CC2)c2cnn(c2)CC2CCCCC2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H27N5O2/c26-19-10-18(22-20(27)23-19)14-24-8-6-16(7-9-24)17-11-21-25(13-17)12-15-4-2-1-3-5-15/h6,10-11,13,15H,1-5,7-9,12,14H2,(H2,22,23,26,27)
• InChIKey: GGWBEAMCPGJLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[1-(cyclohexylmethyl)-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-(cyclohexylmethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-[1-(cyclohexylmethyl)-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: 9.689397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.271813
• LogD (pH = 7.4): 1.5827425
• Log P: 1.7110121
• 摩尔折射率: 117.1889 cm^3
• 极化性: 39.718376 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.05
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5