3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 351577
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(c2cc(NC(=O)NCCCc3nc(sc3)N)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C18H23N5O2S/c1-12-7-8-16(24)23(12)15-6-2-4-13(10-15)22-18(25)20-9-3-5-14-11-26-17(19)21-14/h2,4,6,10-12H,3,5,7-9H2,1H3,(H2,19,21)(H2,20,22,25)
• InChIKey: MADPCSZCFAGGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.284419
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6298984
• LogD (pH = 7.4): 1.6913303
• Log P: 1.6921769
• 摩尔折射率: 102.7143 cm^3
• 极化性: 38.241913 Å^3
• 极化表面积: 100.35 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: 3
• Log P: 1.9
• LOG S: -3.55
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6