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

• ChemBase编号: 346173
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(ncc(c1)C1=CCN(Cc2cc(=O)[nH]c(=O)[nH]2)CC1)C(C)(C)C
• Canonical SMILES: O=c1cc(CN2CCC(=CC2)c2cnn(c2)C(C)(C)C)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H23N5O2/c1-17(2,3)22-10-13(9-18-22)12-4-6-21(7-5-12)11-14-8-15(23)20-16(24)19-14/h4,8-10H,5-7,11H2,1-3H3,(H2,19,20,23,24)
• InChIKey: SKUWDISKYQIGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(1-tert-butyl-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-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(1-tert-butyl-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: 9.68939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7856881
• LogD (pH = 7.4): 0.5231604
• Log P: 0.65068847
• 摩尔折射率: 105.2495 cm^3
• 极化性: 34.9274 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: 0.63
• LOG S: -2.14
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4