6-methyl-2-({2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 626916
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1nn(cc1C1CNCCC1)CCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C14H21N7O/c1-10-7-13(22)18-14(17-10)16-5-6-21-9-12(19-20-21)11-3-2-4-15-8-11/h7,9,11,15H,2-6,8H2,1H3,(H2,16,17,18,22)
• InChIKey: NWVLBOGMLKWLIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}amino)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({2-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]ethyl}amino)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{[2-(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)ethyl]amino}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.991916
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2665796
• LogD (pH = 7.4): -2.179321
• Log P: -0.91323364
• 摩尔折射率: 94.9607 cm^3
• 极化性: 31.14052 Å^3
• 极化表面积: 96.23 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: 5
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.31
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5