5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-4-phenylpyrimidine

• ChemBase编号: 371703
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C21H22N4O/c1-3-18-19-10-7-11-24(19)12-13-25(18)21(26)17-14-22-15(2)23-20(17)16-8-5-4-6-9-16/h4-11,14,18H,3,12-13H2,1-2H3
• InChIKey: DSBJJTNFTVVPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-4-phenylpyrimidine
• IUPAC传统名: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-4-phenylpyrimidine
• 别名: 1-ethyl-2-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4386113
• LogD (pH = 7.4): 3.438769
• Log P: 3.438771
• 摩尔折射率: 102.1021 cm^3
• 极化性: 39.888885 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3