6-cyclopropyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidin-4-amine

• ChemBase编号: 552064
• 分子式: C13H17N5S
• 平均质量: 275.37258
• 单一同位素质量: 275.12046657
• SMILES: c1(n(ccn1)C)SCCNc1cc(C2CC2)ncn1
• Canonical SMILES: Cn1ccnc1SCCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C13H17N5S/c1-18-6-4-15-13(18)19-7-5-14-12-8-11(10-2-3-10)16-9-17-12/h4,6,8-10H,2-3,5,7H2,1H3,(H,14,16,17)
• InChIKey: LHWLLVUAEVZJDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.430881
• LogD (pH = 7.4): 1.9772774
• Log P: 1.9878461
• 摩尔折射率: 79.5962 cm^3
• 极化性: 29.31455 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.19
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6