4-(2,6-dimethylpyridin-3-yl)-N-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 842139
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(n(cnn1)CCC)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: CCCn1cnnc1C(Nc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C18H23N7/c1-5-10-25-11-20-24-17(25)14(4)22-18-19-9-8-16(23-18)15-7-6-12(2)21-13(15)3/h6-9,11,14H,5,10H2,1-4H3,(H,19,22,23)
• InChIKey: HSPRRXFKASSDJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.964961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.180461
• LogD (pH = 7.4): 1.6585208
• Log P: 1.6699318
• 摩尔折射率: 100.4262 cm^3
• 极化性: 37.915382 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6