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

• ChemBase编号: 740289
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C(=O)(c1cocc1)N1CCc2c(ncnc2CC1)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNc1ncnc2c1CCN(CC2)C(=O)c1ccoc1
• InChI: InChI=1S/C18H19N5O3/c1-12-8-14(22-26-12)9-19-17-15-2-5-23(6-3-16(15)20-11-21-17)18(24)13-4-7-25-10-13/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,19,20,21)
• InChIKey: HOCOISABXGUGGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.023067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.95656556
• LogD (pH = 7.4): 1.0074177
• Log P: 1.0081071
• 摩尔折射率: 97.3963 cm^3
• 极化性: 34.867176 Å^3
• 极化表面积: 97.29 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.46
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4