4-cyclopentyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 726369
• 分子式: C13H17N5S
• 平均质量: 275.37258
• 单一同位素质量: 275.12046657
• SMILES: n1nc(c(s1)CNc1nc(C2CCCC2)ccn1)C
• Canonical SMILES: Cc1nnsc1CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C13H17N5S/c1-9-12(19-18-17-9)8-15-13-14-7-6-11(16-13)10-4-2-3-5-10/h6-7,10H,2-5,8H2,1H3,(H,14,15,16)
• InChIKey: FRRRRNAXDVYPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.243639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5660706
• LogD (pH = 7.4): 2.578463
• Log P: 2.5786238
• 摩尔折射率: 77.341 cm^3
• 极化性: 28.228094 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.75
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4