5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 623876
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c1(ncc(CN2CC(Cn3cncc3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C15H21N5S/c1-21-15-17-7-14(8-18-15)11-19-5-2-3-13(9-19)10-20-6-4-16-12-20/h4,6-8,12-13H,2-3,5,9-11H2,1H3
• InChIKey: VVIJDIBVUZTOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7649058
• LogD (pH = 7.4): 1.1379714
• Log P: 1.7153814
• 摩尔折射率: 88.0616 cm^3
• 极化性: 33.46856 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.12
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5