1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine

• ChemBase编号: 496548
• 分子式: C16H26N8S
• 平均质量: 362.49624
• 单一同位素质量: 362.20011387
• SMILES: c1(n(nnn1)C)SCCNC1CCN(c2nc(nc(c2)CC)C)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCSc1nnnn1C
• InChI: InChI=1S/C16H26N8S/c1-4-13-11-15(19-12(2)18-13)24-8-5-14(6-9-24)17-7-10-25-16-20-21-22-23(16)3/h11,14,17H,4-10H2,1-3H3
• InChIKey: UWVZYXYRHHNRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5033824
• LogD (pH = 7.4): -0.028590038
• Log P: 2.082424
• 摩尔折射率: 115.4646 cm^3
• 极化性: 38.248528 Å^3
• 极化表面积: 84.65 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.09
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 7