N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 368744
• 分子式: C15H21N5S
• 平均质量: 303.42574
• 单一同位素质量: 303.1517667
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C15H21N5S/c1-3-21-15-17-8-12(9-18-15)10-20(13-4-5-13)11-14-16-6-7-19(14)2/h6-9,13H,3-5,10-11H2,1-2H3
• InChIKey: CSCWYVTYWNZDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1506121
• LogD (pH = 7.4): 1.889946
• Log P: 1.9195756
• 摩尔折射率: 87.77 cm^3
• 极化性: 33.46676 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.8
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7