5-methyl-1-{2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 695291
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N5O3/c1-11-9-22(17(25)20-16(11)24)10-15(23)21-7-4-13(5-8-21)14-3-6-18-12(2)19-14/h3,6,9,13H,4-5,7-8,10H2,1-2H3,(H,20,24,25)
• InChIKey: JRDMDGPEVONCMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20511845
• LogD (pH = 7.4): 0.20435795
• Log P: 0.20543846
• 摩尔折射率: 90.5997 cm^3
• 极化性: 34.398655 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.58
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 3