4-methyl-6-{4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 848604
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H21N7O2/c1-11-9-16(21-18(19)20-11)24-5-7-25(8-6-24)17(26)14-10-13(22-23-14)15-4-3-12(2)27-15/h3-4,9-10H,5-8H2,1-2H3,(H,22,23)(H2,19,20,21)
• InChIKey: XMCLGYMIIYPJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 8.752747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6595817
• LogD (pH = 7.4): 0.46572998
• Log P: 0.791573
• 摩尔折射率: 103.5638 cm^3
• 极化性: 38.074062 Å^3
• 极化表面积: 117.17 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: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.22
• 极化表面积: 117.17 Å^2
• 可自由旋转的化学键: 3