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

• ChemBase编号: 705239
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)c1cocc1)CC2)N1CCSCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCSCC1)C(=O)c1cocc1
• InChI: InChI=1S/C18H22N4O2S/c1-13-19-16-3-6-22(18(23)14-4-9-24-12-14)5-2-15(16)17(20-13)21-7-10-25-11-8-21/h4,9,12H,2-3,5-8,10-11H2,1H3
• InChIKey: XBUQKECDEIRARG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8890862
• LogD (pH = 7.4): 2.2249486
• Log P: 2.2314894
• 摩尔折射率: 100.9335 cm^3
• 极化性: 37.09611 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2