methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 765235
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc(s1)c1ccn[nH]1
• InChI: InChI=1S/C18H22N4S/c1-13-6-8-19-15(10-13)11-14(2)22(3)12-16-4-5-18(23-16)17-7-9-20-21-17/h4-10,14H,11-12H2,1-3H3,(H,20,21)
• InChIKey: RWYYTDBXSANMHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.159835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08830902
• LogD (pH = 7.4): 1.5584785
• Log P: 3.1257577
• 摩尔折射率: 96.0687 cm^3
• 极化性: 37.877705 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.26
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6