N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 603403
• 分子式: C17H22N6S2
• 平均质量: 374.52678
• 单一同位素质量: 374.13473673
• SMILES: c12c(N3CCC(NCc4nnc(s4)CC)CC3)ncnc2c(cs1)C
• Canonical SMILES: CCc1nnc(s1)CNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H22N6S2/c1-3-13-21-22-14(25-13)8-18-12-4-6-23(7-5-12)17-16-15(19-10-20-17)11(2)9-24-16/h9-10,12,18H,3-8H2,1-2H3
• InChIKey: AKDYAKQOZPVOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(7-methylthieno[3,2-d]pyrimidin-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): 0.51425064
• LogD (pH = 7.4): 2.17189
• Log P: 2.5675778
• 摩尔折射率: 103.9685 cm^3
• 极化性: 39.573627 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.44
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5