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

• ChemBase编号: 817629
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: [nH]1c(nc(cc1=O)C)CCNC1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C16H28N4O/c1-12(2)11-20-8-5-14(6-9-20)17-7-4-15-18-13(3)10-16(21)19-15/h10,12,14,17H,4-9,11H2,1-3H3,(H,18,19,21)
• InChIKey: GMOPENNHBXCWGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.204006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.028095
• LogD (pH = 7.4): -2.539109
• Log P: -0.24837105
• 摩尔折射率: 87.1978 cm^3
• 极化性: 33.489 Å^3
• 极化表面积: 56.73 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6