6-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 547374
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)c1cc2n(ccc2cc1)C
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C20H23N5O/c1-3-17-13-19(22-14-21-17)24-8-10-25(11-9-24)20(26)16-5-4-15-6-7-23(2)18(15)12-16/h4-7,12-14H,3,8-11H2,1-2H3
• InChIKey: OKPXOVFHTKJJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 6-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-methylindole
• 别名: 6-{[4-(6-ethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3838618
• LogD (pH = 7.4): 2.8247015
• Log P: 2.8347692
• 摩尔折射率: 103.6578 cm^3
• 极化性: 39.31094 Å^3
• 极化表面积: 54.26 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: 1.2
• LOG S: -2.77
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3