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

• ChemBase编号: 396190
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: n1c(csc1CN1CC(CNC(=O)NC(C)C)CC1)C(C)C
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1scc(n1)C(C)C)C
• InChI: InChI=1S/C16H28N4OS/c1-11(2)14-10-22-15(19-14)9-20-6-5-13(8-20)7-17-16(21)18-12(3)4/h10-13H,5-9H2,1-4H3,(H2,17,18,21)
• InChIKey: AWMJUTHDXOVNGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.191956
• LogD (pH = 7.4): 1.4339125
• Log P: 1.7726208
• 摩尔折射率: 90.6136 cm^3
• 极化性: 35.109417 Å^3
• 极化表面积: 57.26 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: 2.66
• LOG S: -3.84
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6