2-(dimethylamino)-4-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 451051
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nc(c(C(=O)NCCc2nc(c3ccccc3)ccn2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-14-16(13-23-20(24-14)26(2)3)19(27)22-12-10-18-21-11-9-17(25-18)15-7-5-4-6-8-15/h4-9,11,13H,10,12H2,1-3H3,(H,22,27)
• InChIKey: MHOSRLVECSBSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.098101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5425777
• LogD (pH = 7.4): 2.5436037
• Log P: 2.543617
• 摩尔折射率: 105.9147 cm^3
• 极化性: 40.398445 Å^3
• 极化表面积: 83.9 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: 2.66
• LOG S: -4.11
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6