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

• ChemBase编号: 682679
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(Cn2c(ncc2)C)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-12-18-5-7-21(12)10-13-4-3-6-22(11-13)15(23)8-14-9-19-17(25)20(2)16(14)24/h5,7,9,13H,3-4,6,8,10-11H2,1-2H3,(H,19,25)
• InChIKey: JNAGWXUFKPRMPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9436387
• LogD (pH = 7.4): -1.1754823
• Log P: -0.9310173
• 摩尔折射率: 91.6375 cm^3
• 极化性: 34.841843 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.2
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4