3-({1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-4-yl}methyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 549786
• 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)c2nc(nc(c2)C(C)C)N)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C18H27N7O2/c1-4-25-15(22-23-18(25)27)9-12-5-7-24(8-6-12)16(26)14-10-13(11(2)3)20-17(19)21-14/h10-12H,4-9H2,1-3H3,(H,23,27)(H2,19,20,21)
• InChIKey: USCYZNWLSXDTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-4-yl}methyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(2-amino-6-isopropylpyrimidine-4-carbonyl)piperidin-4-yl]methyl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-({1-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]piperidin-4-yl}methyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517705
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4635462
• LogD (pH = 7.4): 1.463702
• Log P: 1.464014
• 摩尔折射率: 102.7856 cm^3
• 极化性: 38.06138 Å^3
• 极化表面积: 116.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.82
• 极化表面积: 122.79 Å^2
• 可自由旋转的化学键: 5