6-cyclopropyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidin-4-amine

• ChemBase编号: 674414
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: n1(c(nnc1C)SCCNc1cc(C2CC2)ncn1)CC
• Canonical SMILES: CCn1c(SCCNc2ncnc(c2)C2CC2)nnc1C
• InChI: InChI=1S/C14H20N6S/c1-3-20-10(2)18-19-14(20)21-7-6-15-13-8-12(11-4-5-11)16-9-17-13/h8-9,11H,3-7H2,1-2H3,(H,15,16,17)
• InChIKey: SKPPRAUNWWSSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1274866
• LogD (pH = 7.4): 1.4995792
• Log P: 1.5072671
• 摩尔折射率: 89.0017 cm^3
• 极化性: 32.05425 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.58
• LOG S: -3.59
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7