N-benzyl-5-methoxy-N-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 362015
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2nc(ncc2OC)N(Cc2ccccc2)C)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H19N5O/c1-21(12-13-7-5-4-6-8-13)17-18-11-15(23-3)16(20-17)14-9-10-19-22(14)2/h4-11H,12H2,1-3H3
• InChIKey: QYRITTJNNVCGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-methoxy-N-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-methoxy-N-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-benzyl-5-methoxy-N-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7823827
• LogD (pH = 7.4): 2.7842798
• Log P: 2.7843041
• 摩尔折射率: 101.7178 cm^3
• 极化性: 35.0029 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.96
• LOG S: -3.99
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5