2-{[7-(1,3-benzoxazol-2-yl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethan-1-ol

• ChemBase编号: 469131
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc2c(o1)cccc2)N1CCc2c(nc(nc2CC1)C)NCCO
• Canonical SMILES: OCCNc1nc(C)nc2c1CCN(CC2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-12-20-14-7-10-23(9-6-13(14)17(21-12)19-8-11-24)18-22-15-4-2-3-5-16(15)25-18/h2-5,24H,6-11H2,1H3,(H,19,20,21)
• InChIKey: IBBLBYUVNUITBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585761
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5722808
• LogD (pH = 7.4): 2.4838834
• Log P: 2.5261583
• 摩尔折射率: 96.8127 cm^3
• 极化性: 36.449146 Å^3
• 极化表面积: 87.31 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: 2
• Log P: 2.32
• LOG S: -3.66
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4