5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 431240
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cnc(nc1C)N1CCN(CC1)C
• InChI: InChI=1S/C20H28N6O/c1-4-17-18-6-5-7-24(18)12-13-26(17)19(27)16-14-21-20(22-15(16)2)25-10-8-23(3)9-11-25/h5-7,14,17H,4,8-13H2,1-3H3
• InChIKey: KTLDLWSQXAYILX-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}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: 1-ethyl-2-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15987675
• LogD (pH = 7.4): 1.6292245
• Log P: 1.8286544
• 摩尔折射率: 107.7297 cm^3
• 极化性: 40.063713 Å^3
• 极化表面积: 57.5 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.25
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3