2-methyl-4-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-6-(piperidin-4-yl)pyrimidine

• ChemBase编号: 476983
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(N2[C@H](CN(CC2)C)C(C)C)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C18H31N5/c1-13(2)17-12-22(4)9-10-23(17)18-11-16(20-14(3)21-18)15-5-7-19-8-6-15/h11,13,15,17,19H,5-10,12H2,1-4H3/t17-/m1/s1
• InChIKey: GIBCSPVPPWVMLB-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-6-(piperidin-4-yl)pyrimidine
• IUPAC传统名: 4-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-2-methyl-6-(piperidin-4-yl)pyrimidine
• 别名: 4-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-2-methyl-6-piperidin-4-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1821926
• LogD (pH = 7.4): -0.5300614
• Log P: 2.7124054
• 摩尔折射率: 96.5764 cm^3
• 极化性: 36.90059 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.11
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3