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

• ChemBase编号: 661364
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c2c(nc(cc2C)C)ncn1)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C17H23N5O2/c1-11-7-12(2)20-16-15(11)17(19-10-18-16)21-13-8-24-9-14(13)22-3-5-23-6-4-22/h7,10,13-14H,3-6,8-9H2,1-2H3,(H,18,19,20,21)/t13-,14-/m0/s1
• InChIKey: NQFGCLAPZJNVMZ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.847536
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.28940514
• LogD (pH = 7.4): 0.9267203
• Log P: 0.9455996
• 摩尔折射率: 93.8649 cm^3
• 极化性: 35.341698 Å^3
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.26
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 3