N-(oxolan-3-yl)-7-(9H-purin-6-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 502688
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c12c(N3CCc4c(ncnc4CC3)NC3CCOC3)ncnc1[nH]cn2
• Canonical SMILES: C1OCC(C1)Nc1ncnc2c1CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H20N8O/c1-4-25(17-14-16(21-9-19-14)22-10-23-17)5-2-13-12(1)15(20-8-18-13)24-11-3-6-26-7-11/h8-11H,1-7H2,(H,18,20,24)(H,19,21,22,23)
• InChIKey: RVPKXGPQBVCWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-yl)-7-(9H-purin-6-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(oxolan-3-yl)-7-(9H-purin-6-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(9H-purin-6-yl)-N-(tetrahydrofuran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 9.845148
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.16882816
• LogD (pH = 7.4): 0.5197448
• Log P: 0.533755
• 摩尔折射率: 99.2086 cm^3
• 极化性: 36.125355 Å^3
• 极化表面积: 104.74 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: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.77
• 极化表面积: 104.74 Å^2
• 可自由旋转的化学键: 3