3-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)pyridin-2-amine

• ChemBase编号: 587851
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c(nn(c1)CC)C)CN(Cc1c(nccc1)N)C
• Canonical SMILES: CCn1nc(c(c1)CN(Cc1cccnc1N)C)C
• InChI: InChI=1S/C14H21N5/c1-4-19-10-13(11(2)17-19)9-18(3)8-12-6-5-7-16-14(12)15/h5-7,10H,4,8-9H2,1-3H3,(H2,15,16)
• InChIKey: FUVCRWAHQCLWDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61434245
• LogD (pH = 7.4): 0.9030899
• Log P: 1.103013
• 摩尔折射率: 90.3138 cm^3
• 极化性: 29.38018 Å^3
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.1
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5