N-(1-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)-N-methylpropanamide

• ChemBase编号: 602115
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC=C(C(N(C(=O)CC)C)C)CC1
• Canonical SMILES: CCC(=O)N(C(C1=CCN(CC1)Cc1cc(=O)[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C16H24N4O3/c1-4-15(22)19(3)11(2)12-5-7-20(8-6-12)10-13-9-14(21)18-16(23)17-13/h5,9,11H,4,6-8,10H2,1-3H3,(H2,17,18,21,23)
• InChIKey: ONEGNPXKLWYZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)-N-methylpropanamide
• IUPAC传统名: N-(1-{1-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}ethyl)-N-methylpropanamide
• 别名: N-(1-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)-N-methylpropanamide

理论计算性质

Provided by Chembridge

• Log P: 0.85
• LOG S: -2.26
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 89.2639 cm^3
• 极化性: 33.441914 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.689416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7784182
• LogD (pH = 7.4): -0.46196306
• Log P: -0.33168793