2-(dimethylamino)-4-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 541818
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14-16(13-22-20(23-14)25(2)3)19(28)21-11-12-26-18(27)10-9-17(24-26)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3,(H,21,28)
• InChIKey: DWABIYSZWHNIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.085354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4532913
• LogD (pH = 7.4): 1.454273
• Log P: 1.4542856
• 摩尔折射率: 109.2946 cm^3
• 极化性: 39.57605 Å^3
• 极化表面积: 90.79 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: 1.55
• LOG S: -3.28
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6