1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidin-4-amine

• ChemBase编号: 670204
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)NCCCc1nc(cs1)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCCCc1scc(n1)C)C
• InChI: InChI=1S/C19H29N5S/c1-4-16-12-21-15(3)23-19(16)24-10-7-17(8-11-24)20-9-5-6-18-22-14(2)13-25-18/h12-13,17,20H,4-11H2,1-3H3
• InChIKey: NXNZBTFKWUWBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9314881
• LogD (pH = 7.4): 0.42577732
• Log P: 3.0719657
• 摩尔折射率: 105.0813 cm^3
• 极化性: 39.61874 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.38
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7