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

• ChemBase编号: 559724
• 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(Cc1c3[nH]c(c(c3ccc1)C)C)CC2)C)C
• Canonical SMILES: Cc1[nH]c2c(c1C)cccc2CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H26N4O/c1-13-14(2)22-20-16(6-5-7-17(13)20)12-25-10-8-18-19(9-11-25)23-15(3)24(4)21(18)26/h5-7,22H,8-12H2,1-4H3
• InChIKey: FZEPLIPNNYUFRM-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 17.269554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2561449
• LogD (pH = 7.4): 0.11481648
• Log P: 2.0966966
• 摩尔折射率: 106.7169 cm^3
• 极化性: 41.102386 Å^3
• 极化表面积: 51.7 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.86
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2