11-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 532490
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1cnc(nc1)NCC1OCCC1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C17H17N7O2/c25-17-23-13-4-11-12(5-14(13)24-17)22-15(21-11)9-6-18-16(19-7-9)20-8-10-2-1-3-26-10/h4-7,10H,1-3,8H2,(H,21,22)(H,18,19,20)(H2,23,24,25)
• InChIKey: LTBHZRSPEIEYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-{2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.975588
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.1016183
• LogD (pH = 7.4): 1.1029607
• Log P: 1.1030806
• 摩尔折射率: 109.0657 cm^3
• 极化性: 36.87363 Å^3
• 极化表面积: 116.85 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: 4
• Log P: 2.13
• LOG S: -4.7
• 极化表面积: 124.37 Å^2
• 可自由旋转的化学键: 4