6-(2-aminoethyl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 691375
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(n[nH]c(c1)CN(c1cc(ncn1)CCN)C)c1sccc1
• Canonical SMILES: NCCc1ncnc(c1)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C15H18N6S/c1-21(15-8-11(4-5-16)17-10-18-15)9-12-7-13(20-19-12)14-3-2-6-22-14/h2-3,6-8,10H,4-5,9,16H2,1H3,(H,19,20)
• InChIKey: OIQUVUAEIFDFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.686967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0584347
• LogD (pH = 7.4): -0.15216962
• Log P: 1.9553719
• 摩尔折射率: 89.9466 cm^3
• 极化性: 34.501217 Å^3
• 极化表面积: 83.72 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: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.81
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6