methyl[(2-methylpyridin-4-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 837102
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(ncc(s1)CN(Cc1cc(ncc1)C)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1ccnc(c1)C
• InChI: InChI=1S/C16H22N4S/c1-13-9-14(5-6-17-13)11-19(2)12-15-10-18-16(21-15)20-7-3-4-8-20/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
• InChIKey: YWHQXRKFNKWBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methylpyridin-4-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-methylpyridin-4-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-methylpyridin-4-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5397946
• LogD (pH = 7.4): 2.1901865
• Log P: 2.542137
• 摩尔折射率: 88.0833 cm^3
• 极化性: 33.3768 Å^3
• 极化表面积: 32.26 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: 1.34
• LOG S: -0.24
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5