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

• ChemBase编号: 317841
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2nc(ccn2)NCC)CC1)CC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H25N7O/c1-3-17-13-5-8-18-15(19-13)22-9-6-12(7-10-22)11-14-20-21-16(24)23(14)4-2/h5,8,12H,3-4,6-7,9-11H2,1-2H3,(H,21,24)(H,17,18,19)
• InChIKey: VHOMLFKKUQYAQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517852
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5474737
• LogD (pH = 7.4): 1.6135783
• Log P: 1.7662925
• 摩尔折射率: 95.477 cm^3
• 极化性: 34.56019 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: 1.78
• LOG S: -3.14
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6