6-cyclopropyl-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 695764
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: n1c(n(nc1C)CCNc1cc(C2CC2)ncn1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C13H18N6/c1-9-17-10(2)19(18-9)6-5-14-13-7-12(11-3-4-11)15-8-16-13/h7-8,11H,3-6H2,1-2H3,(H,14,15,16)
• InChIKey: ZTVOMNJSOUNWEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.611565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8967232
• LogD (pH = 7.4): 1.2655005
• Log P: 1.2730724
• 摩尔折射率: 86.4519 cm^3
• 极化性: 27.055897 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.02
• LOG S: -2.33
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5