3-methyl-5-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 452417
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(CC1)c1ccncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H20N4O3/c1-20-16(23)14(11-19-17(20)24)10-15(22)21-8-4-13(5-9-21)12-2-6-18-7-3-12/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,19,24)
• InChIKey: SXVLSHAFDQNNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5329565
• LogD (pH = 7.4): -0.41982546
• Log P: -0.41781124
• 摩尔折射率: 87.7338 cm^3
• 极化性: 33.495556 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.05
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3