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: 777827
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c12nc(c3nc4c(c(n3)C)CCCC4)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H19N5O/c1-9-10-5-2-3-6-11(10)19-14(18-9)15-20-12-7-4-8-17-16(22)13(12)21-15/h2-8H2,1H3,(H,17,22)(H,20,21)
• InChIKey: KFVUBOKAJOGSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 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: 6.722986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.697154
• LogD (pH = 7.4): 1.1815144
• Log P: 1.7187488
• 摩尔折射率: 104.2487 cm^3
• 极化性: 30.865543 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: 2.53
• LOG S: -3.53
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 1