N-[(5-ethylfuran-2-yl)methyl]-4-methyl-5-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase编号: 717825
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(c2nn(cc2)CCN2CCOCC2)c(nc(s1)NCc1oc(cc1)CC)C
• Canonical SMILES: CCc1ccc(o1)CNc1nc(c(s1)c1ccn(n1)CCN1CCOCC1)C
• InChI: InChI=1S/C20H27N5O2S/c1-3-16-4-5-17(27-16)14-21-20-22-15(2)19(28-20)18-6-7-25(23-18)9-8-24-10-12-26-13-11-24/h4-7H,3,8-14H2,1-2H3,(H,21,22)
• InChIKey: JIZJYSLZRVPZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylfuran-2-yl)methyl]-4-methyl-5-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-[(5-ethylfuran-2-yl)methyl]-4-methyl-5-{1-[2-(morpholin-4-yl)ethyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-[(5-ethyl-2-furyl)methyl]-4-methyl-5-{1-[2-(4-morpholinyl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 13.704603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1611764
• LogD (pH = 7.4): 2.5354054
• Log P: 2.6850262
• 摩尔折射率: 122.7475 cm^3
• 极化性: 43.13095 Å^3
• 极化表面积: 68.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.93
• 极化表面积: 68.35 Å^2
• 可自由旋转的化学键: 7