1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 522525
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-13-10-25(11-14(2)27-13)20-16-7-9-24(15(3)26)12-18(16)22-19(23-20)17-6-4-5-8-21-17/h4-6,8,13-14H,7,9-12H2,1-3H3/t13-,14+
• InChIKey: HFYYRPHZNJVSAR-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-4-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-yl-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): 2.3435218
• LogD (pH = 7.4): 2.3446267
• Log P: 2.3446407
• 摩尔折射率: 113.86 cm^3
• 极化性: 39.75893 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: 0.76
• LOG S: -2.53
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2