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

• ChemBase编号: 666834
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCn1c(ncc1)C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCn1ccnc1C)C
• InChI: InChI=1S/C17H24N6O/c1-12-20-16-5-9-23(14(3)24)8-4-15(16)17(21-12)19-7-11-22-10-6-18-13(22)2/h6,10H,4-5,7-9,11H2,1-3H3,(H,19,20,21)
• InChIKey: XAJOZNSOTDLKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[2-(2-methyl-1H-imidazol-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-(2-methylimidazol-1-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[2-(2-methyl-1H-imidazol-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: 19.327011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0624517
• LogD (pH = 7.4): 0.19056536
• Log P: 0.4469378
• 摩尔折射率: 94.5359 cm^3
• 极化性: 34.756783 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.87
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4