3-[({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 490089
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: S1(=O)(=O)CC(CNc2nc(nc3c2CCNC3)c2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c23-25(24)9-7-13(12-25)10-20-18-15-6-8-19-11-16(15)21-17(22-18)14-4-2-1-3-5-14/h1-5,13,19H,6-12H2,(H,20,21,22)
• InChIKey: XYKJLJNYTKYLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1142803
• LogD (pH = 7.4): 0.6285246
• Log P: 1.2685109
• 摩尔折射率: 110.6243 cm^3
• 极化性: 38.841064 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -0.54
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4