3-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 562466
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(ccn2)NC)CC1)c1ccccc1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H21N7O/c1-19-15-7-10-20-17(21-15)24-11-8-13(9-12-24)16-22-23-18(26)25(16)14-5-3-2-4-6-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,23,26)(H,19,20,21)
• InChIKey: UFFPJLWGRASMTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.633501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2928553
• LogD (pH = 7.4): 2.3600588
• Log P: 2.5220335
• 摩尔折射率: 101.1823 cm^3
• 极化性: 36.755684 Å^3
• 极化表面积: 85.75 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.63
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4