methyl[(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 662469
• 分子式: C17H17N3S
• 平均质量: 295.40198
• 单一同位素质量: 295.11431856
• SMILES: n1c(csc1CN(Cc1ncccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1scc(n1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C17H17N3S/c1-20(11-15-9-5-6-10-18-15)12-17-19-16(13-21-17)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3
• InChIKey: DPWGACVPSHAOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: methyl[(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: N-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-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): 2.7256944
• LogD (pH = 7.4): 3.2545424
• Log P: 3.26795
• 摩尔折射率: 85.8338 cm^3
• 极化性: 34.841087 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -1.98
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5