5,6-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 516420
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(c(c(ncn1)C)C)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)Nc1ncnc(c1C)C
• InChI: InChI=1S/C18H20N6/c1-11-12(2)21-10-22-17(11)23-13(3)16-9-20-18(24-14(16)4)15-5-7-19-8-6-15/h5-10,13H,1-4H3,(H,21,22,23)
• InChIKey: RBLPNBPZOBYGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.79
• 极化表面积: 76.48 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.787457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8581586
• LogD (pH = 7.4): 2.3587503
• Log P: 2.3711538
• 摩尔折射率: 106.4037 cm^3
• 极化性: 35.832664 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4