3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 765643
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1c(scc1CCNC(=O)Nc1ccc(CN2CCOCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCc1csc(n1)N
• InChI: InChI=1S/C17H23N5O2S/c18-16-20-15(12-25-16)5-6-19-17(23)21-14-3-1-13(2-4-14)11-22-7-9-24-10-8-22/h1-4,12H,5-11H2,(H2,18,20)(H2,19,21,23)
• InChIKey: GSIQSGIFAPCSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.569104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.03337351
• LogD (pH = 7.4): 1.2748783
• Log P: 1.3810576
• 摩尔折射率: 100.2835 cm^3
• 极化性: 37.40828 Å^3
• 极化表面积: 92.51 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: 4
• 质子供体: 3
• Log P: 0.42
• LOG S: -2.19
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6