4-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 781729
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cc(=O)n3c4c1cccc4CCC3)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C23H26N4O2/c1-15-24-20-9-12-26(11-8-19(20)23(29)25(15)2)14-17-13-21(28)27-10-4-6-16-5-3-7-18(17)22(16)27/h3,5,7,13H,4,6,8-12,14H2,1-2H3
• InChIKey: VRLZBZASGOBRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-({2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-[(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)methyl]-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0006928
• LogD (pH = 7.4): -0.30355054
• Log P: 1.0433449
• 摩尔折射率: 114.928 cm^3
• 极化性: 42.96241 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.06
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 2