3-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 837490
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: S1(=O)(=O)CC(CNC2CCN(c3nc(nc(c3)C)CCC)CC2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H30N4O2S/c1-3-4-17-20-14(2)11-18(21-17)22-8-5-16(6-9-22)19-12-15-7-10-25(23,24)13-15/h11,15-16,19H,3-10,12-13H2,1-2H3
• InChIKey: SFORXCZOQNTTGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3468902
• LogD (pH = 7.4): -1.0906793
• Log P: 1.2520843
• 摩尔折射率: 102.0128 cm^3
• 极化性: 39.553528 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.45
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6