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

• ChemBase编号: 819800
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2cnc(nc2)NC(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C18H27N7O2/c1-4-25-15(22-23-18(25)27)9-13-5-7-24(8-6-13)16(26)14-10-19-17(20-11-14)21-12(2)3/h10-13H,4-9H2,1-3H3,(H,23,27)(H,19,20,21)
• InChIKey: GVIXTRQTPWHXOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7782734
• LogD (pH = 7.4): 0.77805126
• Log P: 0.77835846
• 摩尔折射率: 104.0255 cm^3
• 极化性: 38.13249 Å^3
• 极化表面积: 102.82 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: -1.39
• LOG S: -2.05
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 6