5-butyl-4-methyl-6-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 649370
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)c1ccnc(n1)C)N
• InChI: InChI=1S/C19H28N6/c1-4-5-6-16-13(2)22-19(20)24-18(16)25-11-8-15(9-12-25)17-7-10-21-14(3)23-17/h7,10,15H,4-6,8-9,11-12H2,1-3H3,(H2,20,22,24)
• InChIKey: MGYAUYYMHVOLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-methyl-6-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-methyl-6-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 5-butyl-4-methyl-6-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.7225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8906616
• LogD (pH = 7.4): 3.1416435
• Log P: 3.636246
• 摩尔折射率: 103.2229 cm^3
• 极化性: 37.835224 Å^3
• 极化表面积: 80.82 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: 3.06
• LOG S: -5.2
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 5