1-({1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 460484
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1nc(nn1CCCC)CC1CCN(CC1)C
• Canonical SMILES: CCCCn1nc(nc1Cn1cc(C)c(=O)[nH]c1=O)CC1CCN(CC1)C
• InChI: InChI=1S/C19H30N6O2/c1-4-5-8-25-17(13-24-12-14(2)18(26)21-19(24)27)20-16(22-25)11-15-6-9-23(3)10-7-15/h12,15H,4-11,13H2,1-3H3,(H,21,26,27)
• InChIKey: OFVVTJDMOMZSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-({2-butyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}methyl)-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-({1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.037924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2289615
• LogD (pH = 7.4): 0.45766827
• Log P: 1.6830754
• 摩尔折射率: 116.0396 cm^3
• 极化性: 39.669136 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.29
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 7