N-ethyl-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 413599
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(ncc(CN(C(Cc2ncccc2)C)C)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN(C(Cc1ccccn1)C)C
• InChI: InChI=1S/C16H23N5/c1-4-17-16-19-10-14(11-20-16)12-21(3)13(2)9-15-7-5-6-8-18-15/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,17,19,20)
• InChIKey: CTGRCLCFDNSTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({methyl[1-(pyridin-2-yl)propan-2-yl]amino}methyl)pyrimidin-2-amine
• 别名: N-ethyl-5-{[methyl(1-methyl-2-pyridin-2-ylethyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0703013
• LogD (pH = 7.4): 0.69948244
• Log P: 1.7413647
• 摩尔折射率: 87.2051 cm^3
• 极化性: 32.715565 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -0.23
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7