1-[2-amino-4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 621519
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(nc(nc2c1CCN(C(=O)CCCn1ncnc1)CC2)N)NC1CC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H24N8O/c18-17-22-14-6-9-24(15(26)2-1-7-25-11-19-10-20-25)8-5-13(14)16(23-17)21-12-3-4-12/h10-12H,1-9H2,(H3,18,21,22,23)
• InChIKey: OBJJQNJIDDWKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-amino-4-(cyclopropylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: N~4~-cyclopropyl-7-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.719511
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2279553
• LogD (pH = 7.4): -0.17224844
• Log P: -0.09935085
• 摩尔折射率: 112.4187 cm^3
• 极化性: 36.39222 Å^3
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.12
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6