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

• ChemBase编号: 643201
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(C(c2n(ccn2)C)O)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H23N5O4/c1-20-8-5-18-15(20)14(24)11-3-6-22(7-4-11)13(23)9-12-10-19-17(26)21(2)16(12)25/h5,8,10-11,14,24H,3-4,6-7,9H2,1-2H3,(H,19,26)
• InChIKey: ZOJNCTGCRBTKPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.557302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9407605
• LogD (pH = 7.4): -1.5861936
• Log P: -1.5778658
• 摩尔折射率: 93.1838 cm^3
• 极化性: 35.502106 Å^3
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.8
• 极化表面积: 113.22 Å^2
• 可自由旋转的化学键: 4