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

• ChemBase编号: 423669
• 分子式: C14H22N8S
• 平均质量: 334.44308
• 单一同位素质量: 334.16881374
• SMILES: c1(n(nnn1)C)SCCNc1cc(C2CN(CCC2)C)ncn1
• Canonical SMILES: CN1CCCC(C1)c1ncnc(c1)NCCSc1nnnn1C
• InChI: InChI=1S/C14H22N8S/c1-21-6-3-4-11(9-21)12-8-13(17-10-16-12)15-5-7-23-14-18-19-20-22(14)2/h8,10-11H,3-7,9H2,1-2H3,(H,15,16,17)
• InChIKey: WDDDHNPSHAOMHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.54573
• LogD (pH = 7.4): 0.23585272
• Log P: 1.124843
• 摩尔折射率: 107.3944 cm^3
• 极化性: 34.651356 Å^3
• 极化表面积: 84.65 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.92
• 极化表面积: 84.65 Å^2
• 可自由旋转的化学键: 6