N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 553073
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(noc1C)CNc1c2c(ncn1)CCN(Cc1nc(oc1)C)CC2
• Canonical SMILES: Cc1occ(n1)CN1CCc2c(CC1)ncnc2NCc1noc(n1)C
• InChI: InChI=1S/C17H21N7O2/c1-11-21-13(9-25-11)8-24-5-3-14-15(4-6-24)19-10-20-17(14)18-7-16-22-12(2)26-23-16/h9-10H,3-8H2,1-2H3,(H,18,19,20)
• InChIKey: OELRCNQPTADZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.916176
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.86191547
• LogD (pH = 7.4): 0.5894702
• Log P: 0.7739783
• 摩尔折射率: 97.6797 cm^3
• 极化性: 35.24931 Å^3
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.8
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5