N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 687403
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(n(cnn1)CCC)CN(c1nc(c2ccncc2)ccn1)C
• Canonical SMILES: CCCn1cnnc1CN(c1nccc(n1)c1ccncc1)C
• InChI: InChI=1S/C16H19N7/c1-3-10-23-12-19-21-15(23)11-22(2)16-18-9-6-14(20-16)13-4-7-17-8-5-13/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: IJCZQYPNLZSUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4540075
• LogD (pH = 7.4): 1.4734398
• Log P: 1.4736929
• 摩尔折射率: 90.9841 cm^3
• 极化性: 34.383995 Å^3
• 极化表面积: 72.62 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: 0
• Log P: 1.97
• LOG S: -2.94
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6