[(5-methylthiophen-2-yl)methyl]({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 540529
• 分子式: C19H23N3S2
• 平均质量: 357.53602
• 单一同位素质量: 357.13333975
• SMILES: n1c(csc1CN(Cc1sc(cc1)C)Cc1ccncc1)C(C)C
• Canonical SMILES: Cc1ccc(s1)CN(Cc1scc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H23N3S2/c1-14(2)18-13-23-19(21-18)12-22(10-16-6-8-20-9-7-16)11-17-5-4-15(3)24-17/h4-9,13-14H,10-12H2,1-3H3
• InChIKey: SPVVLEQMNSLKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl]({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-isopropyl-1,3-thiazol-2-yl)methyl][(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(4-isopropyl-1,3-thiazol-2-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.587529
• LogD (pH = 7.4): 4.7328615
• Log P: 4.81151
• 摩尔折射率: 101.9435 cm^3
• 极化性: 39.287766 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.77
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7