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

• ChemBase编号: 781696
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1nn(cc1C1CCN(CC1)C(C)C)CCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CC(N1CCC(CC1)c1nnn(c1)CCc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C17H26N6O/c1-12(2)22-7-4-14(5-8-22)15-11-23(21-20-15)9-6-16-18-13(3)10-17(24)19-16/h10-12,14H,4-9H2,1-3H3,(H,18,19,24)
• InChIKey: DMCAOWDOXXEHSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.471541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1900735
• LogD (pH = 7.4): -0.634052
• Log P: 0.5428261
• 摩尔折射率: 106.1127 cm^3
• 极化性: 35.498997 Å^3
• 极化表面积: 75.41 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: 1
• Log P: 0.59
• LOG S: -2.11
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5