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

• ChemBase编号: 747064
• 分子式: C15H22N6S2
• 平均质量: 350.50538
• 单一同位素质量: 350.13473673
• SMILES: s1c(nnc1C)SCCNc1nc(nc(c1)C1CNCCC1)C
• Canonical SMILES: Cc1nc(NCCSc2nnc(s2)C)cc(n1)C1CCCNC1
• InChI: InChI=1S/C15H22N6S2/c1-10-18-13(12-4-3-5-16-9-12)8-14(19-10)17-6-7-22-15-21-20-11(2)23-15/h8,12,16H,3-7,9H2,1-2H3,(H,17,18,19)
• InChIKey: IOSKQKBVCVTWNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7452635
• LogD (pH = 7.4): -0.5538511
• Log P: 1.7170712
• 摩尔折射率: 99.0194 cm^3
• 极化性: 36.420734 Å^3
• 极化表面积: 75.62 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: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.14
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 6