(2R,6S)-2,6-dimethyl-4-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 376797
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(c2c3c(CN(C(=O)c4cnccc4)CC3)ncn2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-13-9-24(10-14(2)26-13)18-16-5-7-23(11-17(16)21-12-22-18)19(25)15-4-3-6-20-8-15/h3-4,6,8,12-14H,5,7,9-11H2,1-2H3/t13-,14+
• InChIKey: FJIGNRKGBHVVCA-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2714958
• LogD (pH = 7.4): 1.2927642
• Log P: 1.2930399
• 摩尔折射率: 99.4914 cm^3
• 极化性: 37.02723 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.69
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2