4-[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]quinazoline

• ChemBase编号: 508970
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-4-26-15(2)13-18(16(26)3)21(27)25-11-9-24(10-12-25)20-17-7-5-6-8-19(17)22-14-23-20/h5-8,13-14H,4,9-12H2,1-3H3
• InChIKey: GXJNHGHHVUYQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]quinazoline
• 别名: 4-{4-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0487673
• LogD (pH = 7.4): 3.1143374
• Log P: 3.115243
• 摩尔折射率: 109.2379 cm^3
• 极化性: 41.0939 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: 1.55
• LOG S: -3.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3