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

• ChemBase编号: 851771
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(C(=O)N2CCN(C(=O)c3[nH]ccc3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H22N6O2/c1-12-13(11-19-17(20-12)21(2)3)15(24)22-7-9-23(10-8-22)16(25)14-5-4-6-18-14/h4-6,11,18H,7-10H2,1-3H3
• InChIKey: BORYGFBIVYBPIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19303262
• LogD (pH = 7.4): 0.19398913
• Log P: 0.19400153
• 摩尔折射率: 96.1883 cm^3
• 极化性: 34.79171 Å^3
• 极化表面积: 85.43 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: 4
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.68
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3