1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 612743
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nnc(c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H21N5O2/c1-13-12-14(2)24(19(25)21-13)11-10-20-18-9-8-16(22-23-18)15-6-4-5-7-17(15)26-3/h4-9,12H,10-11H2,1-3H3,(H,20,23)
• InChIKey: WZFWADJPAAWSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.308277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5778475
• LogD (pH = 7.4): 1.5822792
• Log P: 1.5823361
• 摩尔折射率: 103.8012 cm^3
• 极化性: 38.84953 Å^3
• 极化表面积: 79.71 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: 1
• Log P: 0.95
• LOG S: -2.57
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6