3-{1-[(1-{6-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: 335175
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c12c(N3CCC(NC(c4[nH]c(=O)[nH]n4)C)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C16H21N7OS/c1-9-7-12-14(17-8-18-15(12)25-9)23-5-3-11(4-6-23)19-10(2)13-20-16(24)22-21-13/h7-8,10-11,19H,3-6H2,1-2H3,(H2,20,21,22,24)
• InChIKey: YWAGGHWHHCNQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-{6-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-{1-[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(1-{[1-(6-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: 8.566098
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.3983205
• LogD (pH = 7.4): 1.2939218
• Log P: 1.5698662
• 摩尔折射率: 97.0702 cm^3
• 极化性: 36.707714 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.28
• LOG S: -3.37
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 4