1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 575083
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(C2CN(C(=O)Cn3c(=O)nccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-21(2)11-12-22-10-7-19-17(22)15-5-3-8-23(13-15)16(25)14-24-9-4-6-20-18(24)26/h4,6-7,9-10,15H,3,5,8,11-14H2,1-2H3
• InChIKey: IRURHRXJJBBIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrimidin-2-one
• 别名: 1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.230658
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.116596
• LogD (pH = 7.4): -2.1611218
• Log P: -0.63181263
• 摩尔折射率: 99.6292 cm^3
• 极化性: 37.68105 Å^3
• 极化表面积: 74.04 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: 0
• Log P: -0.73
• LOG S: -2.5
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6