4-(2,6-dimethylpyridin-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidin-2-amine

• ChemBase编号: 676486
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-4-5-17(14(3)22-12)18-6-7-21-20(23-18)24-19-11-26-10-15(19)9-16-8-13(2)25-27-16/h4-8,15,19H,9-11H2,1-3H3,(H,21,23,24)/t15-,19+/m1/s1
• InChIKey: FOPZGEWOFUOACV-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.991873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0083832
• LogD (pH = 7.4): 1.4869578
• Log P: 1.4983749
• 摩尔折射率: 103.4399 cm^3
• 极化性: 39.690346 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.41
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5