2-(3-methylbutyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 859280
• 分子式: C13H21N3O
• 平均质量: 235.32534
• 单一同位素质量: 235.16846231
• SMILES: c12c(=O)[nH]c(nc1CCNCC2)CCC(C)C
• Canonical SMILES: CC(CCc1nc2CCNCCc2c(=O)[nH]1)C
• InChI: InChI=1S/C13H21N3O/c1-9(2)3-4-12-15-11-6-8-14-7-5-10(11)13(17)16-12/h9,14H,3-8H2,1-2H3,(H,15,16,17)
• InChIKey: PRCBXFMQHDZTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-(3-methylbutyl)-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-(3-methylbutyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.943638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3495913
• LogD (pH = 7.4): -1.3019183
• Log P: -0.056654647
• 摩尔折射率: 69.013 cm^3
• 极化性: 26.435537 Å^3
• 极化表面积: 53.49 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: 2
• Log P: 1.06
• LOG S: -1.82
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3