4-[2-methyl-7-(oxolane-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase编号: 610924
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C1COCC1)CC2)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2N1CCOCC1)C)C1COCC1
• InChI: InChI=1S/C18H26N4O3/c1-13-19-16-3-6-22(18(23)14-4-9-25-12-14)5-2-15(16)17(20-13)21-7-10-24-11-8-21/h14H,2-12H2,1H3
• InChIKey: YTVHQCSXPITZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-7-(oxolane-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC传统名: 4-[2-methyl-7-(oxolane-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• 别名: 2-methyl-4-morpholin-4-yl-7-(tetrahydrofuran-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41964766
• LogD (pH = 7.4): 0.7415441
• Log P: 0.7476989
• 摩尔折射率: 95.4597 cm^3
• 极化性: 35.826626 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.66
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2