7,7-dimethyl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 485741
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12nc(c3nc4c(c(n3)C)CCCC4)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nc(C)c2c(n1)CCCC2)(C)C
• InChI: InChI=1S/C18H23N5O/c1-10-11-6-4-5-7-12(11)21-15(20-10)16-22-13-8-18(2,3)9-19-17(24)14(13)23-16/h4-9H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: CQFOGVFAYOFXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 6.711152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5116315
• LogD (pH = 7.4): 1.9915544
• Log P: 2.5338027
• 摩尔折射率: 113.1184 cm^3
• 极化性: 34.53803 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.93
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1