5-[benzyl(methyl)amino]-2-[(3,4-dimethoxypyridin-2-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 854272
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)Cc1c(c(ccn1)OC)OC
• Canonical SMILES: COc1c(OC)ccnc1Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-23(13-15-7-5-4-6-8-15)16-11-19(25)24(22-12-16)14-17-20(27-3)18(26-2)9-10-21-17/h4-12H,13-14H2,1-3H3
• InChIKey: JICXPTCGODMWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-[(3,4-dimethoxypyridin-2-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-[(3,4-dimethoxypyridin-2-yl)methyl]pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-[(3,4-dimethoxy-2-pyridinyl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.40216
• LogD (pH = 7.4): 1.5965248
• Log P: 1.5997295
• 摩尔折射率: 104.0243 cm^3
• 极化性: 39.053093 Å^3
• 极化表面积: 67.26 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: 2.33
• LOG S: -3.86
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7