N-({1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 465528
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(=CCC1)CN(C(=O)C)C(C)C
• Canonical SMILES: CC(N(C(=O)C)CC1=CCCN(C1)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H24N4O3/c1-11(2)20(12(3)21)9-13-5-4-6-19(8-13)10-14-7-17-16(23)18-15(14)22/h5,7,11H,4,6,8-10H2,1-3H3,(H2,17,18,22,23)
• InChIKey: SVJPSPZVSOOACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-({1-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N-isopropylacetamide
• 别名: N-({1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-isopropylacetamide

理论计算性质

JChem

• 摩尔折射率: 88.1546 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: 9.679588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.998403
• LogD (pH = 7.4): -1.2690119
• Log P: -0.8267908

Provided by Chembridge

• 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
• Log P: -0.98
• LOG S: -2.01