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

• ChemBase编号: 485121
• 分子式: C18H21N3S2
• 平均质量: 343.50944
• 单一同位素质量: 343.11768969
• SMILES: n1c(csc1CN(Cc1cscc1)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN(Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C18H21N3S2/c1-14(2)17-13-23-18(20-17)11-21(10-16-5-7-22-12-16)9-15-4-3-6-19-8-15/h3-8,12-14H,9-11H2,1-2H3
• InChIKey: QMNJFGIYMUVZEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2206795
• LogD (pH = 7.4): 4.0041533
• Log P: 4.03321
• 摩尔折射率: 97.1031 cm^3
• 极化性: 37.524197 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: 3.33
• LOG S: -2.24
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7