7-(furan-3-carbonyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 675867
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(N(Cc3ncc[nH]3)C)ncnc1CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: CN(c1ncnc2c1CCN(CC2)C(=O)c1cocc1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H20N6O2/c1-23(10-16-19-5-6-20-16)17-14-2-7-24(8-3-15(14)21-12-22-17)18(25)13-4-9-26-11-13/h4-6,9,11-12H,2-3,7-8,10H2,1H3,(H,19,20)
• InChIKey: RGVDGJCKJDLMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-3-carbonyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-3-carbonyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(3-furoyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28002834
• LogD (pH = 7.4): 0.9271645
• Log P: 0.95249057
• 摩尔折射率: 97.8434 cm^3
• 极化性: 35.739944 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.17
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4