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

• ChemBase编号: 611452
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCn1cccc1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCn1cccc1)C
• InChI: InChI=1S/C17H23N5O/c1-13-19-16-6-11-22(14(2)23)10-5-15(16)17(20-13)18-7-12-21-8-3-4-9-21/h3-4,8-9H,5-7,10-12H2,1-2H3,(H,18,19,20)
• InChIKey: QOHKRJJVZRIASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[2-(1H-pyrrol-1-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[2-(pyrrol-1-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[2-(1H-pyrrol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.331287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0099219
• LogD (pH = 7.4): 1.4102546
• Log P: 1.4187623
• 摩尔折射率: 91.8992 cm^3
• 极化性: 33.873062 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.87
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4