6-(aminomethyl)-N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 628958
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(nc(nc(c1)CN)C)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: NCc1cc(nc(n1)C)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C16H23N5/c1-11-5-6-18-14(7-11)8-12(2)21(4)16-9-15(10-17)19-13(3)20-16/h5-7,9,12H,8,10,17H2,1-4H3
• InChIKey: GOFOSXWCCTZJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N,2-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0253491
• LogD (pH = 7.4): 1.3094245
• Log P: 2.427003
• 摩尔折射率: 86.1329 cm^3
• 极化性: 32.55426 Å^3
• 极化表面积: 67.93 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: 1.14
• LOG S: 0.05
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 5