(3S)-1-[2-amino-7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 786635
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(C(=O)N2CCc3c(nc(nc3CC2)N)N2C[C@H](CC2)O)ncoc1C
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(N)nc2c1CCN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C17H22N6O3/c1-10-14(19-9-26-10)16(25)22-6-3-12-13(4-7-22)20-17(18)21-15(12)23-5-2-11(24)8-23/h9,11,24H,2-8H2,1H3,(H2,18,20,21)/t11-/m0/s1
• InChIKey: OMXYJLPTYWYCTG-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[2-amino-7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[2-amino-7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• 别名: (3S)-1-{2-amino-7-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.824003
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2689422
• LogD (pH = 7.4): -0.2887955
• Log P: -0.23166153
• 摩尔折射率: 97.428 cm^3
• 极化性: 35.005543 Å^3
• 极化表面积: 121.61 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: -2.0
• LOG S: -1.42
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 2