N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 694437
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)Nc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C20H27N5/c1-13-5-10-22-18(11-13)20(16-3-4-16)25-19-12-17(23-14(2)24-19)15-6-8-21-9-7-15/h5,10-12,15-16,20-21H,3-4,6-9H2,1-2H3,(H,23,24,25)
• InChIKey: OMOKLJDSEYENSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.163433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43509218
• LogD (pH = 7.4): 0.53544575
• Log P: 3.0338304
• 摩尔折射率: 101.5391 cm^3
• 极化性: 38.462784 Å^3
• 极化表面积: 62.73 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: 2.21
• LOG S: -1.24
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5