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

• ChemBase编号: 495267
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H26N6O3/c1-22(2)8-9-23-7-5-19-16(23)13-4-3-6-24(12-13)15(25)10-14-11-20-18(27)21-17(14)26/h5,7,11,13H,3-4,6,8-10,12H2,1-2H3,(H2,20,21,26,27)
• InChIKey: GTJZBNAAZAWLOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.743069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5071297
• LogD (pH = 7.4): -2.553734
• Log P: -1.3644818
• 摩尔折射率: 100.1619 cm^3
• 极化性: 38.19852 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.0
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 6