1-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 491303
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2c(=O)nccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1cccnc1=O)CN(C)C
• InChI: InChI=1S/C18H27N7O2/c1-4-25-15(12-22(2)3)20-21-17(25)14-6-10-23(11-7-14)16(26)13-24-9-5-8-19-18(24)27/h5,8-9,14H,4,6-7,10-13H2,1-3H3
• InChIKey: VNNBMALCVXKHJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237284
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.430038
• LogD (pH = 7.4): -1.4462575
• Log P: -1.3954451
• 摩尔折射率: 104.5986 cm^3
• 极化性: 38.66055 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.69
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6