6-methyl-2-({2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}sulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 853400
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)CSc2[nH]c(=O)cc(n2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C14H18N6O2S/c1-8-6-11(21)17-14(15-8)23-7-12(22)20-5-3-4-10(20)13-16-9(2)18-19-13/h6,10H,3-5,7H2,1-2H3,(H,15,17,21)(H,16,18,19)
• InChIKey: KDAKRKMMXWWERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}sulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({2-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}sulfanyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}thio)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.180851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74573493
• LogD (pH = 7.4): 0.6812136
• Log P: 0.7466492
• 摩尔折射率: 89.6477 cm^3
• 极化性: 32.894764 Å^3
• 极化表面积: 103.34 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: -0.02
• LOG S: -2.93
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 4