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

• ChemBase编号: 366123
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c1)C1CNCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C15H22N6O/c1-11-8-12(2)21(15(22)17-11)7-6-20-10-14(18-19-20)13-4-3-5-16-9-13/h8,10,13,16H,3-7,9H2,1-2H3
• InChIKey: ZJNKYIDMFCBWBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9159043
• LogD (pH = 7.4): -1.9307659
• Log P: 0.27497804
• 摩尔折射率: 96.4896 cm^3
• 极化性: 31.902742 Å^3
• 极化表面积: 75.41 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: 1
• Log P: -0.38
• LOG S: -2.39
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4