(2R)-2-methoxy-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethan-1-one

• ChemBase编号: 794582
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)[C@@H](c1ccccc1)OC)CC2
• Canonical SMILES: CO[C@@H](C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-26-18(15-5-3-2-4-6-15)20(25)24-8-7-16-17(13-24)21-14-22-19(16)23-9-11-27-12-10-23/h2-6,14,18H,7-13H2,1H3/t18-/m1/s1
• InChIKey: INDUXMALSAQNLU-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methoxy-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethan-1-one
• IUPAC传统名: (2R)-2-methoxy-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-phenylethanone
• 别名: 7-[(2R)-2-methoxy-2-phenylacetyl]-4-(4-morpholinyl)-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): 1.5688648
• LogD (pH = 7.4): 1.5854796
• Log P: 1.5856957
• 摩尔折射率: 102.9515 cm^3
• 极化性: 38.824512 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.83
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4