1-(4-{[3-(1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethan-1-one

• ChemBase编号: 575439
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c12c(ncnc1CCN(C(=O)COC)CC2)NCCCn1cncc1
• Canonical SMILES: COCC(=O)N1CCc2c(CC1)ncnc2NCCCn1cncc1
• InChI: InChI=1S/C17H24N6O2/c1-25-11-16(24)23-8-3-14-15(4-9-23)20-12-21-17(14)19-5-2-7-22-10-6-18-13-22/h6,10,12-13H,2-5,7-9,11H2,1H3,(H,19,20,21)
• InChIKey: VXZGDRNBCNSXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[3-(imidazol-1-yl)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethanone
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-7-(methoxyacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.549591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.154178
• LogD (pH = 7.4): -0.63304293
• Log P: -0.5635995
• 摩尔折射率: 96.7896 cm^3
• 极化性: 35.624317 Å^3
• 极化表面积: 85.17 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: 0.19
• LOG S: -3.18
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7