N,N-diethyl-3-[({[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}amino)methyl]pyridin-2-amine

• ChemBase编号: 382851
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c1(c2[nH]ncc2)sc(cc1)CNCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1ccc(s1)c1ccn[nH]1)CC
• InChI: InChI=1S/C18H23N5S/c1-3-23(4-2)18-14(6-5-10-20-18)12-19-13-15-7-8-17(24-15)16-9-11-21-22-16/h5-11,19H,3-4,12-13H2,1-2H3,(H,21,22)
• InChIKey: BYUNVQLRBGEYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-[({[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}amino)methyl]pyridin-2-amine
• IUPAC传统名: N,N-diethyl-3-[({[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}amino)methyl]pyridin-2-amine
• 别名: N,N-diethyl-3-[({[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}amino)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 10.100622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65046126
• LogD (pH = 7.4): 2.4260626
• Log P: 3.1472578
• 摩尔折射率: 101.3761 cm^3
• 极化性: 39.159798 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.17
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5