6-methoxy-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 635796
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(cc(ncn1)OC)N(CCCc1cn(nc1)C)C
• Canonical SMILES: COc1ncnc(c1)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C13H19N5O/c1-17(12-7-13(19-3)15-10-14-12)6-4-5-11-8-16-18(2)9-11/h7-10H,4-6H2,1-3H3
• InChIKey: ARTHNZNRJOSLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9994804
• LogD (pH = 7.4): 2.0735536
• Log P: 2.0745862
• 摩尔折射率: 87.1131 cm^3
• 极化性: 27.65841 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.73
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6