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

• ChemBase编号: 788263
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(c2nc(ncc2OC)N(Cc2ncccc2)C)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)N(Cc1ccccn1)C
• InChI: InChI=1S/C16H18N6O/c1-21(11-12-6-4-5-8-17-12)16-18-10-14(23-3)15(20-16)13-7-9-19-22(13)2/h4-10H,11H2,1-3H3
• InChIKey: FTQUOVQXWIFIFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6285591
• LogD (pH = 7.4): 1.6478525
• Log P: 1.6481035
• 摩尔折射率: 99.0387 cm^3
• 极化性: 34.09561 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.42
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5