N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 460273
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2nc(ncc2C)NCc2cc3c(OC(C3)(C)C)cc2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H23N5O/c1-13-11-21-19(24-18(13)16-7-8-23-25(16)4)22-12-14-5-6-17-15(9-14)10-20(2,3)26-17/h5-9,11H,10,12H2,1-4H3,(H,21,22,24)
• InChIKey: PSQDULQHTMCSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• LogD (pH = 5.5): 3.3960876
• LogD (pH = 7.4): 3.3994567
• Log P: 3.3995
• 摩尔折射率: 114.8908 cm^3
• 极化性: 39.634598 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.097972
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 3.87
• LOG S: -5.05
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1