4-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 631035
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: S1(=O)(=O)CCN(c2nc(nc3c2CCNCC3)C2CCCC2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)c1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c22-24(23)11-9-21(10-12-24)17-14-5-7-18-8-6-15(14)19-16(20-17)13-3-1-2-4-13/h13,18H,1-12H2
• InChIKey: QHZKCVCGTXORSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{2-cyclopentyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 2-cyclopentyl-4-(1,1-dioxidothiomorpholin-4-yl)-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: 1
• LogD (pH = 5.5): -1.7286644
• LogD (pH = 7.4): -0.36040783
• Log P: 1.5572345
• 摩尔折射率: 95.0266 cm^3
• 极化性: 36.915813 Å^3
• 极化表面积: 75.19 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: 1
• Log P: -0.23
• LOG S: -0.55
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2