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

• ChemBase编号: 629249
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1ccc2c(c1)CC(O2)(C)C)C
• InChI: InChI=1S/C20H23N5O/c1-13-16(12-25(4)24-13)17-7-8-21-19(23-17)22-11-14-5-6-18-15(9-14)10-20(2,3)26-18/h5-9,12H,10-11H2,1-4H3,(H,21,22,23)
• InChIKey: PUVDFUKSUCQTQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.520603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.095172
• LogD (pH = 7.4): 3.0974188
• Log P: 3.0974476
• 摩尔折射率: 114.5636 cm^3
• 极化性: 39.639908 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: 3.42
• LOG S: -4.67
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4