N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 516773
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(nc(ncc1CC)C)N1CCC(NC(C2CC2)c2nc(ccc2)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NC(c1cccc(n1)C)C1CC1)C
• InChI: InChI=1S/C22H31N5/c1-4-17-14-23-16(3)25-22(17)27-12-10-19(11-13-27)26-21(18-8-9-18)20-7-5-6-15(2)24-20/h5-7,14,18-19,21,26H,4,8-13H2,1-3H3
• InChIKey: XSYZFSQWFQTTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.022688515
• LogD (pH = 7.4): 2.2067432
• Log P: 3.7098389
• 摩尔折射率: 110.0997 cm^3
• 极化性: 42.15429 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -1.91
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6