2-({2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 388988
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: c1(c2n(ccn2)CCNc2[nH]c(=O)cc(n2)C)c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1ccnc1c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H16ClN5O3/c1-10-6-15(24)22-17(21-10)20-3-5-23-4-2-19-16(23)11-7-13-14(8-12(11)18)26-9-25-13/h2,4,6-8H,3,5,9H2,1H3,(H2,20,21,22,24)
• InChIKey: HCQVTKGGGLLYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}amino)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}amino)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-({2-[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}amino)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.85198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3673038
• LogD (pH = 7.4): 1.8268621
• Log P: 1.8531946
• 摩尔折射率: 106.356 cm^3
• 极化性: 36.732513 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 5