1-({1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 495235
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(CNC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C19H27N5O/c1-13(2)21-19(25)20-10-15-8-9-24(11-15)12-18-14(3)22-16-6-4-5-7-17(16)23-18/h4-7,13,15H,8-12H2,1-3H3,(H2,20,21,25)
• InChIKey: DSWRWSBNJIOLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-({1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl}methyl)urea
• 别名: N-isopropyl-N'-({1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.915987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0768448
• LogD (pH = 7.4): 0.65495825
• Log P: 1.2044439
• 摩尔折射率: 97.747 cm^3
• 极化性: 39.38298 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.77
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5