7-[(1-ethyl-1H-indol-6-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 745263
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cc3n(ccc3cc1)CC)CC2)C)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H26N4O/c1-4-25-12-7-17-6-5-16(13-20(17)25)14-24-10-8-18-19(9-11-24)22-15(2)23(3)21(18)26/h5-7,12-13H,4,8-11,14H2,1-3H3
• InChIKey: MOIJWWWOSJVFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-ethyl-1H-indol-6-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(1-ethylindol-6-yl)methyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(1-ethyl-1H-indol-6-yl)methyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2596349
• LogD (pH = 7.4): 0.3112502
• Log P: 1.9641979
• 摩尔折射率: 106.1713 cm^3
• 极化性: 41.1799 Å^3
• 极化表面积: 40.84 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.9
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3