N-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 690387
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCNc1nccc(n1)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H31N7/c1-14(2)26-12-10-25(11-13-26)9-8-21-19-20-7-6-17(22-19)18-15(3)23-24(5)16(18)4/h6-7,14H,8-13H2,1-5H3,(H,20,21,22)
• InChIKey: DWVBALGEUOFXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(4-isopropylpiperazin-1-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(4-isopropylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.113702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4382685
• LogD (pH = 7.4): 0.24892475
• Log P: 1.632314
• 摩尔折射率: 119.5075 cm^3
• 极化性: 41.63987 Å^3
• 极化表面积: 62.11 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.67
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6