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

• ChemBase编号: 354298
• 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)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCc2ccc3c(c2)CC(O3)(C)C)ncc1C
• InChI: InChI=1S/C20H23N5O/c1-13-9-21-19(24-18(13)16-11-23-25(4)12-16)22-10-14-5-6-17-15(7-14)8-20(2,3)26-17/h5-7,9,11-12H,8,10H2,1-4H3,(H,21,22,24)
• InChIKey: XANBDFGAVLFICB-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-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-5-methyl-4-(1-methylpyrazol-4-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-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.132534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4780543
• LogD (pH = 7.4): 3.4794805
• Log P: 3.4794989
• 摩尔折射率: 115.0133 cm^3
• 极化性: 39.64212 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.87
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4