7,7-dimethyl-2-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 528784
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c([nH]c(n1)CCNc1nc(nc(c1)C)CCC)CC(CNC2=O)(C)C
• Canonical SMILES: CCCc1nc(NCCc2[nH]c3c(n2)C(=O)NCC(C3)(C)C)cc(n1)C
• InChI: InChI=1S/C19H28N6O/c1-5-6-14-22-12(2)9-16(24-14)20-8-7-15-23-13-10-19(3,4)11-21-18(26)17(13)25-15/h9H,5-8,10-11H2,1-4H3,(H,21,26)(H,23,25)(H,20,22,24)
• InChIKey: JKKZLDSCFVQWKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.81921
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.93291575
• LogD (pH = 7.4): 2.2078078
• Log P: 2.3319693
• 摩尔折射率: 103.6821 cm^3
• 极化性: 38.23055 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 3.09
• LOG S: -4.44
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6