5,7-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 483642
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H21N5O2/c1-10-4-11(2)21-17-16(10)18(20-9-19-17)22-15-8-24-7-13(15)6-14-5-12(3)23-25-14/h4-5,9,13,15H,6-8H2,1-3H3,(H,19,20,21,22)/t13-,15+/m1/s1
• InChIKey: VQAXKVKVJHGCQQ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.51611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4531367
• LogD (pH = 7.4): 1.4632236
• Log P: 1.4633536
• 摩尔折射率: 97.1439 cm^3
• 极化性: 35.59694 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.5
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 4