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

• ChemBase编号: 627893
• 分子式: C16H21N7S2
• 平均质量: 375.51484
• 单一同位素质量: 375.12998571
• SMILES: n1c([nH]nc1C)SCCNC1CCN(c2c3sccc3ncn2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C16H21N7S2/c1-11-20-16(22-21-11)25-9-5-17-12-2-6-23(7-3-12)15-14-13(4-8-24-14)18-10-19-15/h4,8,10,12,17H,2-3,5-7,9H2,1H3,(H,20,21,22)
• InChIKey: IBMJQRDOZWYLIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.153916
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5452824
• LogD (pH = 7.4): 0.67911047
• Log P: 1.3983643
• 摩尔折射率: 104.5992 cm^3
• 极化性: 39.89721 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 2.65
• LOG S: -3.19
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6