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

• ChemBase编号: 748691
• 分子式: C17H22N6S2
• 平均质量: 374.52678
• 单一同位素质量: 374.13473673
• SMILES: c12c(N3CCC(CC3)NCCc3nnc(s3)C)ncnc2c(cs1)C
• Canonical SMILES: Cc1nnc(s1)CCNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H22N6S2/c1-11-9-24-16-15(11)19-10-20-17(16)23-7-4-13(5-8-23)18-6-3-14-22-21-12(2)25-14/h9-10,13,18H,3-8H2,1-2H3
• InChIKey: AZPWNTOJNBPETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-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): -1.0675799
• LogD (pH = 7.4): 0.06593851
• Log P: 2.1040547
• 摩尔折射率: 104.041 cm^3
• 极化性: 39.4923 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: 2.58
• LOG S: -3.13
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5