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

• ChemBase编号: 404328
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(ncc(s1)CN(C(Cc1nccc(c1)C)C)C)N1CCCC1
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H26N4S/c1-14-6-7-19-16(10-14)11-15(2)21(3)13-17-12-20-18(23-17)22-8-4-5-9-22/h6-7,10,12,15H,4-5,8-9,11,13H2,1-3H3
• InChIKey: QQGCAQLJIVZSKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75510234
• LogD (pH = 7.4): 2.5474353
• Log P: 3.6592479
• 摩尔折射率: 97.129 cm^3
• 极化性: 36.985207 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -0.94
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6