N-{2-[ethyl(methyl)amino]-2-methylpropyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 416066
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC(N(CC)C)(C)C
• Canonical SMILES: CCN(C(CNc1ncnc2c1c(C)cc(n2)C)(C)C)C
• InChI: InChI=1S/C16H25N5/c1-7-21(6)16(4,5)9-17-14-13-11(2)8-12(3)20-15(13)19-10-18-14/h8,10H,7,9H2,1-6H3,(H,17,18,19,20)
• InChIKey: YSLGXVRNFWZOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(methyl)amino]-2-methylpropyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[ethyl(methyl)amino]-2-methylpropyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: (5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl){2-[ethyl(methyl)amino]-2-methylpropyl}amine

理论计算性质

JChem

• Acid pKa: 17.935976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0798025
• LogD (pH = 7.4): 0.17150469
• Log P: 2.3170261
• 摩尔折射率: 90.1811 cm^3
• 极化性: 33.578682 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.12
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5