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

• ChemBase编号: 342841
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(ncc(cn1)CN(CCc1c(ncs1)C)C)N1CCCCC1
• Canonical SMILES: CN(Cc1cnc(nc1)N1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C17H25N5S/c1-14-16(23-13-20-14)6-9-21(2)12-15-10-18-17(19-11-15)22-7-4-3-5-8-22/h10-11,13H,3-9,12H2,1-2H3
• InChIKey: HVNOQCMLEQULGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09714781
• LogD (pH = 7.4): 1.6766603
• Log P: 2.564065
• 摩尔折射率: 96.8436 cm^3
• 极化性: 36.092564 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.85
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6