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

• ChemBase编号: 341179
• 分子式: C19H23N3S2
• 平均质量: 357.53602
• 单一同位素质量: 357.13333975
• SMILES: n1c(csc1CN(Cc1c(ccs1)C)Cc1ncccc1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN(Cc1sccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C19H23N3S2/c1-14(2)17-13-24-19(21-17)12-22(10-16-6-4-5-8-20-16)11-18-15(3)7-9-23-18/h4-9,13-14H,10-12H2,1-3H3
• InChIKey: FRNFQNYIHXTLOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.224312
• LogD (pH = 7.4): 4.7473907
• Log P: 4.7605424
• 摩尔折射率: 101.4062 cm^3
• 极化性: 39.285324 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: 3.78
• LOG S: -2.73
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7