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

• ChemBase编号: 315604
• 分子式: C17H26N6S2
• 平均质量: 378.55854
• 单一同位素质量: 378.16603686
• SMILES: s1c(nnc1C)SCCNC1CCN(c2ncncc2CCC)CC1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C17H26N6S2/c1-3-4-14-11-18-12-20-16(14)23-8-5-15(6-9-23)19-7-10-24-17-22-21-13(2)25-17/h11-12,15,19H,3-10H2,1-2H3
• InChIKey: CLZYETBYJXTCDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7361975
• LogD (pH = 7.4): 0.60558796
• Log P: 2.5511672
• 摩尔折射率: 108.1603 cm^3
• 极化性: 40.170914 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.39
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 8