1-[2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 440461
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(=O)n(CC(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)cccn1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C19H28N6O2/c1-22(2)9-4-11-24-14-8-20-18(24)16-5-12-23(13-6-16)17(26)15-25-10-3-7-21-19(25)27/h3,7-8,10,14,16H,4-6,9,11-13,15H2,1-2H3
• InChIKey: BWFMUDFUXJTGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrimidin-2-one
• 别名: 1-[2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.237286
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.824741
• LogD (pH = 7.4): -2.9993496
• Log P: -0.7277604
• 摩尔折射率: 104.6486 cm^3
• 极化性: 39.517467 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.75
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 7