2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 747083
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H23N5O/c1-15-11-16(2)23-19(22-15)14-25-20(26)12-18(13-21-25)24(3)10-9-17-7-5-4-6-8-17/h4-8,11-13H,9-10,14H2,1-3H3
• InChIKey: POVCRVURTISATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4519236
• LogD (pH = 7.4): 2.4521816
• Log P: 2.4521847
• 摩尔折射率: 103.89 cm^3
• 极化性: 38.414497 Å^3
• 极化表面积: 61.69 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.78
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6