1-(6-methyl-2-propylpyrimidin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 485363
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NC(c2nccs2)C)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NC(c1nccs1)C
• InChI: InChI=1S/C18H27N5S/c1-4-5-16-20-13(2)12-17(22-16)23-9-6-15(7-10-23)21-14(3)18-19-8-11-24-18/h8,11-12,14-15,21H,4-7,9-10H2,1-3H3
• InChIKey: IBFWVEDEYMEBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46481803
• LogD (pH = 7.4): 2.479796
• Log P: 3.2805445
• 摩尔折射率: 99.7065 cm^3
• 极化性: 37.942154 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.03
• LOG S: -3.3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6