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

• ChemBase编号: 521390
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: c1(ncc(cn1)CN(Cc1nc(sc1)C)C)N1CCCCC1
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C16H23N5S/c1-13-19-15(12-22-13)11-20(2)10-14-8-17-16(18-9-14)21-6-4-3-5-7-21/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: JYEPGHJRAYQQBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.546173
• LogD (pH = 7.4): 2.1964564
• Log P: 2.2161307
• 摩尔折射率: 91.5211 cm^3
• 极化性: 34.332767 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.72
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5