3-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase编号: 636307
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(n2cccc2)cccc1NC(=O)NCCCN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C20H29N5O/c1-17-18(7-5-8-19(17)25-11-3-4-12-25)22-20(26)21-9-6-10-24-15-13-23(2)14-16-24/h3-5,7-8,11-12H,6,9-10,13-16H2,1-2H3,(H2,21,22,26)
• InChIKey: CPJMJGIFDDPLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• IUPAC传统名: 3-[2-methyl-3-(pyrrol-1-yl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• 别名: N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.608532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36471802
• LogD (pH = 7.4): 1.389604
• Log P: 2.5017505
• 摩尔折射率: 118.2226 cm^3
• 极化性: 41.318233 Å^3
• 极化表面积: 52.54 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 52.54 Å^2
• 可自由旋转的化学键: 6