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

• ChemBase编号: 709938
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(c2c(nc(n1)C)CCN(c1nccnc1)CC2)NCc1nc(on1)C
• Canonical SMILES: Cc1nc(NCc2noc(n2)C)c2c(n1)CCN(CC2)c1nccnc1
• InChI: InChI=1S/C17H20N8O/c1-11-21-14-4-8-25(16-10-18-5-6-19-16)7-3-13(14)17(22-11)20-9-15-23-12(2)26-24-15/h5-6,10H,3-4,7-9H2,1-2H3,(H,20,21,22)
• InChIKey: VBTTXBYLBYVQSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.158321
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.53099716
• LogD (pH = 7.4): 1.3980937
• Log P: 1.4361848
• 摩尔折射率: 99.5618 cm^3
• 极化性: 35.234695 Å^3
• 极化表面积: 105.75 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: 7
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.3
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 4