N,N,4-trimethyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 653168
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(nc(nc3)N(C)C)C)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C15H20N8O2/c1-10-11(8-16-15(19-10)21(2)3)13(24)22-4-6-23(7-5-22)14(25)12-17-9-18-20-12/h8-9H,4-7H2,1-3H3,(H,17,18,20)
• InChIKey: POGORURTHPMKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 8.2262
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.52021474
• LogD (pH = 7.4): -0.57766455
• Log P: -0.5184507
• 摩尔折射率: 94.0744 cm^3
• 极化性: 33.1086 Å^3
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.56
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 3