3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)pyridin-2-amine

• ChemBase编号: 571296
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1c(nccc1)N)C)C
• Canonical SMILES: CN(Cc1cccnc1N)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H23N5/c1-11-14(12(2)19-18-11)7-5-9-20(3)10-13-6-4-8-17-15(13)16/h4,6,8H,5,7,9-10H2,1-3H3,(H2,16,17)(H,18,19)
• InChIKey: ULIYEJPIULYGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)pyridin-2-amine
• IUPAC传统名: 3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)pyridin-2-amine
• 别名: 3-{[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3972023
• LogD (pH = 7.4): 0.39485464
• Log P: 1.5553203
• 摩尔折射率: 84.8549 cm^3
• 极化性: 31.150282 Å^3
• 极化表面积: 70.83 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: 2
• Log P: 2.06
• LOG S: -1.95
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6