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

• ChemBase编号: 785012
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: S1(=O)(=O)CCN(c2nc(nc3c2CCNCC3)c2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c23-25(24)12-10-22(11-13-25)18-15-6-8-19-9-7-16(15)20-17(21-18)14-4-2-1-3-5-14/h1-5,19H,6-13H2
• InChIKey: ISZBLDCKCBFOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(1,1-dioxidothiomorpholin-4-yl)-2-phenyl-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): -1.4113522
• LogD (pH = 7.4): -0.06455979
• Log P: 1.8448986
• 摩尔折射率: 109.2121 cm^3
• 极化性: 38.76379 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: -0.16
• LOG S: -0.67
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2