4-[4-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 788277
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: S1(=O)(=O)CCN(c2nc(nc3c2CCNC3)c2ccc(C(=O)N)cc2)CC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(N2CCS(=O)(=O)CC2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H21N5O3S/c19-16(24)12-1-3-13(4-2-12)17-21-15-11-20-6-5-14(15)18(22-17)23-7-9-27(25,26)10-8-23/h1-4,20H,5-11H2,(H2,19,24)
• InChIKey: SUERBRODHDCLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[4-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[4-(1,1-dioxidothiomorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.994456
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.930294
• LogD (pH = 7.4): -0.19055082
• Log P: 0.4317908
• 摩尔折射率: 113.5911 cm^3
• 极化性: 39.862072 Å^3
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.96
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 3