4-{7-[(1R,2R)-2-phenylcyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 535380
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2c(c(N3CCOCC3)ncn2)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C21H24N4O2/c26-21(18-12-17(18)15-4-2-1-3-5-15)25-7-6-16-19(13-25)22-14-23-20(16)24-8-10-27-11-9-24/h1-5,14,17-18H,6-13H2/t17-,18+/m0/s1
• InChIKey: JEIOIZMVKXZVBC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(1R,2R)-2-phenylcyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{7-[(1R,2R)-2-phenylcyclopropanecarbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 4-(4-morpholinyl)-7-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0071745
• LogD (pH = 7.4): 2.023791
• Log P: 2.024007
• 摩尔折射率: 104.183 cm^3
• 极化性: 39.237026 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3