3-(propan-2-yl)-1-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 839775
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(Cc2c3c(ncc2)cccc3)CC(CNC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)22-19(24)21-11-15-8-10-23(12-15)13-16-7-9-20-18-6-4-3-5-17(16)18/h3-7,9,14-15H,8,10-13H2,1-2H3,(H2,21,22,24)
• InChIKey: SCYXINGKHWEHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-1-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 3-isopropyl-1-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-isopropyl-N'-{[1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.235188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4766235
• LogD (pH = 7.4): -0.0010177897
• Log P: 1.823424
• 摩尔折射率: 96.2066 cm^3
• 极化性: 38.52436 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.94
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5