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

• ChemBase编号: 405390
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1cocc1)CC2)N1CCSCC1
• Canonical SMILES: O=C(c1cocc1)N1CCc2c(CC1)ncnc2N1CCSCC1
• InChI: InChI=1S/C17H20N4O2S/c22-17(13-3-8-23-11-13)21-4-1-14-15(2-5-21)18-12-19-16(14)20-6-9-24-10-7-20/h3,8,11-12H,1-2,4-7,9-10H2
• InChIKey: CFYRPYPNWMNIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(furan-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• IUPAC传统名: 4-[7-(furan-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]thiomorpholine
• 别名: 7-(3-furoyl)-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): 1.5907651
• LogD (pH = 7.4): 1.6339005
• Log P: 1.6344798
• 摩尔折射率: 96.3091 cm^3
• 极化性: 35.33572 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: 0.67
• LOG S: -2.28
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2