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

• ChemBase编号: 514744
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c12nc(C3(CC3)CN3CCN(CC3)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CN1CCN(CC1)CC1(CC1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H29N5O/c1-17(2)10-13-14(15(24)19-11-17)21-16(20-13)18(4-5-18)12-23-8-6-22(3)7-9-23/h4-12H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: KZXSVRBLHCZLTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5495104
• LogD (pH = 7.4): 0.22601669
• Log P: 0.89322245
• 摩尔折射率: 95.3202 cm^3
• 极化性: 36.553833 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.1
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3