N-(2-methoxyethyl)-7-[1-(methoxymethyl)cyclobutanecarbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 783324
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCCOC)C1(COC)CCC1
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)C(=O)C1(COC)CCC1
• InChI: InChI=1S/C18H28N4O3/c1-24-11-8-19-16-14-4-9-22(10-5-15(14)20-13-21-16)17(23)18(12-25-2)6-3-7-18/h13H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: SAZBHIVLUAHWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-7-[1-(methoxymethyl)cyclobutanecarbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-7-[1-(methoxymethyl)cyclobutanecarbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-methoxyethyl)-7-{[1-(methoxymethyl)cyclobutyl]carbonyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.459152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.68405694
• LogD (pH = 7.4): 0.73865086
• Log P: 0.73939437
• 摩尔折射率: 97.6009 cm^3
• 极化性: 36.619495 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.26
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7