1-(4-methyl-2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 564094
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(n(cnn1)CCC)CNc1nc(c(cn1)C(=O)C)C
• Canonical SMILES: CCCn1cnnc1CNc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C13H18N6O/c1-4-5-19-8-16-18-12(19)7-15-13-14-6-11(10(3)20)9(2)17-13/h6,8H,4-5,7H2,1-3H3,(H,14,15,17)
• InChIKey: RAIDSOBGTJOHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[(4-propyl-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.873671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2898301
• LogD (pH = 7.4): -0.28798342
• Log P: -0.2879584
• 摩尔折射率: 79.1363 cm^3
• 极化性: 28.031437 Å^3
• 极化表面积: 85.59 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: 0.5
• LOG S: -1.92
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6