N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 564364
• 分子式: C18H23N5S2
• 平均质量: 373.53872
• 单一同位素质量: 373.13948776
• SMILES: c1(c2sccc2ncn1)N1CCC(CC1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1scc2)CCc1scnc1C
• InChI: InChI=1S/C18H23N5S2/c1-13-16(25-12-21-13)5-7-22(2)14-3-8-23(9-4-14)18-17-15(6-10-24-17)19-11-20-18/h6,10-12,14H,3-5,7-9H2,1-2H3
• InChIKey: UDSGMSSEWYLEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38339663
• LogD (pH = 7.4): 0.9957402
• Log P: 2.9766548
• 摩尔折射率: 104.9456 cm^3
• 极化性: 40.425606 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.69
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5