N-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 823737
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H23N7/c1-14-4-5-17(15(2)24-14)18-6-11-23-20(26-18)27-12-7-16(8-13-27)25-19-21-9-3-10-22-19/h3-6,9-11,16H,7-8,12-13H2,1-2H3,(H,21,22,25)
• InChIKey: OHYWJGZVUXKYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-2-amine
• 别名: N-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167869
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4610248
• LogD (pH = 7.4): 1.9412104
• Log P: 1.9526452
• 摩尔折射率: 107.2123 cm^3
• 极化性: 40.688354 Å^3
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.48
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4