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

• ChemBase编号: 546746
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2nc(NC(C)C)ccn2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C17H27N7O/c1-4-24-15(21-22-17(24)25)11-13-6-9-23(10-7-13)16-18-8-5-14(20-16)19-12(2)3/h5,8,12-13H,4,6-7,9-11H2,1-3H3,(H,22,25)(H,18,19,20)
• InChIKey: HIYQOEQDRJPQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9747978
• LogD (pH = 7.4): 2.0371785
• Log P: 2.1828675
• 摩尔折射率: 99.8958 cm^3
• 极化性: 36.39499 Å^3
• 极化表面积: 85.75 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.53
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6