2-{[2-amino-7-(furan-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl](methyl)amino}-N-methylacetamide

• ChemBase编号: 423649
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(nc(nc2c1CCN(C(=O)c1cocc1)CC2)N)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(c1nc(N)nc2c1CCN(CC2)C(=O)c1cocc1)C
• InChI: InChI=1S/C17H22N6O3/c1-19-14(24)9-22(2)15-12-3-6-23(16(25)11-5-8-26-10-11)7-4-13(12)20-17(18)21-15/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,19,24)(H2,18,20,21)
• InChIKey: ZAPINFGZCRNIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-7-(furan-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl](methyl)amino}-N-methylacetamide
• IUPAC传统名: 2-{[2-amino-7-(furan-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl](methyl)amino}-N-methylacetamide
• 别名: N~2~-[2-amino-7-(3-furoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.9645405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9969567
• LogD (pH = 7.4): -0.035899166
• Log P: 0.017897869
• 摩尔折射率: 98.3989 cm^3
• 极化性: 35.41472 Å^3
• 极化表面积: 117.59 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: 2
• Log P: -0.47
• LOG S: -2.72
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 4