4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 776409
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H22N6/c1-11-5-6-16(14(4)20-11)17-7-8-19-18(22-17)21-12(2)9-15-10-13(3)23-24-15/h5-8,10,12H,9H2,1-4H3,(H,23,24)(H,19,21,22)
• InChIKey: IDWBLXQYZKDRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.815647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3425195
• LogD (pH = 7.4): 1.8245445
• Log P: 1.8360064
• 摩尔折射率: 96.7056 cm^3
• 极化性: 36.878937 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 2.7
• LOG S: -3.86
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5