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

• ChemBase编号: 506803
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1c(cco1)C)CC2)N1CCSCC1
• Canonical SMILES: Cc1ccoc1C(=O)N1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C18H22N4O2S/c1-13-4-9-24-16(13)18(23)22-5-2-14-15(3-6-22)19-12-20-17(14)21-7-10-25-11-8-21/h4,9,12H,2-3,5-8,10-11H2,1H3
• InChIKey: YPKFQJZBGYMGBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.92

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0241878
• LogD (pH = 7.4): 2.067323
• Log P: 2.0679023
• 摩尔折射率: 101.2278 cm^3
• 极化性: 37.09815 Å^3
• 极化表面积: 62.47 Å^2