3-{2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 689571
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCCc2n[nH]c(=O)[nH]2)c2c(n1)scc2
• InChI: InChI=1S/C16H21N7OS/c1-10-18-14(12-5-9-25-15(12)19-10)23-7-3-11(4-8-23)17-6-2-13-20-16(24)22-21-13/h5,9,11,17H,2-4,6-8H2,1H3,(H2,20,21,22,24)
• InChIKey: GWRBADNKJBFEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(2-{[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.421504
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0883795
• LogD (pH = 7.4): 0.3077732
• Log P: 1.1987938
• 摩尔折射率: 96.8438 cm^3
• 极化性: 36.71151 Å^3
• 极化表面积: 94.54 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: 3
• Log P: -0.08
• LOG S: -3.06
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 5