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

• ChemBase编号: 780430
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1nc(oc1)C)CC2)NCc1nc[nH]n1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NCc1n[nH]cn1)Cc1coc(n1)C
• InChI: InChI=1S/C17H22N8O/c1-11-21-15-4-6-25(8-13-9-26-12(2)23-13)5-3-14(15)17(22-11)18-7-16-19-10-20-24-16/h9-10H,3-8H2,1-2H3,(H,18,21,22)(H,19,20,24)
• InChIKey: GQOQHEZMNPSNRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.785819
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7210633
• LogD (pH = 7.4): 0.77308017
• Log P: 0.858474
• 摩尔折射率: 100.1088 cm^3
• 极化性: 36.03492 Å^3
• 极化表面积: 108.65 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: 7
• 质子供体: 2
• Log P: -0.38
• LOG S: -1.75
• 极化表面积: 108.65 Å^2
• 可自由旋转的化学键: 5