1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-N-(oxan-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 670492
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1c(N2CCC(NCC3CCOCC3)CC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)NCC1CCOCC1
• InChI: InChI=1S/C19H32N4O/c1-14(2)19-21-15(3)12-18(22-19)23-8-4-17(5-9-23)20-13-16-6-10-24-11-7-16/h12,14,16-17,20H,4-11,13H2,1-3H3
• InChIKey: HGDQILKPOSXYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-N-(oxan-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(2-isopropyl-6-methylpyrimidin-4-yl)-N-(oxan-4-ylmethyl)piperidin-4-amine
• 别名: 1-(2-isopropyl-6-methylpyrimidin-4-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7862562
• LogD (pH = 7.4): -0.38570425
• Log P: 2.738583
• 摩尔折射率: 99.3316 cm^3
• 极化性: 37.902706 Å^3
• 极化表面积: 50.28 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: 1.91
• LOG S: -2.25
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5