1-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 848752
• 分子式: C24H34N6O
• 平均质量: 422.56636
• 单一同位素质量: 422.27940974
• SMILES: n1c(N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1cc(C)nc(n1)N)NCCc1ccccc1
• InChI: InChI=1S/C24H34N6O/c1-18-16-22(28-24(25)27-18)29-14-10-21(11-15-29)30-13-5-8-20(17-30)23(31)26-12-9-19-6-3-2-4-7-19/h2-4,6-7,16,20-21H,5,8-15,17H2,1H3,(H,26,31)(H2,25,27,28)
• InChIKey: RYYFCBGGPVZSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(2-amino-6-methylpyrimidin-4-yl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.767623
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7916965
• LogD (pH = 7.4): -0.39522249
• Log P: 2.4191592
• 摩尔折射率: 126.4678 cm^3
• 极化性: 47.389496 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 2.62
• LOG S: -4.52
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6