(3R,5S)-5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 792698
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)[C@H]1NC[C@@H](C1)O)CC2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C16H23N5O3/c22-11-7-13(17-8-11)16(23)21-2-1-12-14(9-21)18-10-19-15(12)20-3-5-24-6-4-20/h10-11,13,17,22H,1-9H2/t11-,13+/m1/s1
• InChIKey: AGICLDSITCKULW-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.310846
• LogD (pH = 7.4): -2.932393
• Log P: -1.1981055
• 摩尔折射率: 88.8787 cm^3
• 极化性: 33.69454 Å^3
• 极化表面积: 90.82 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: 6
• 质子供体: 2
• Log P: -2.49
• LOG S: -0.81
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 2