N-(1-methoxypropan-2-yl)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 406685
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)c1cc(nc(n1)C)C(C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-12(2)16-10-17(21-14(4)20-16)22-8-6-15(7-9-22)18(23)19-13(3)11-24-5/h10,12-13,15H,6-9,11H2,1-5H3,(H,19,23)
• InChIKey: ZVULZBCRYCQYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• 别名: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-(2-methoxy-1-methylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.126428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3816364
• LogD (pH = 7.4): 2.4877117
• Log P: 2.5629654
• 摩尔折射率: 96.4448 cm^3
• 极化性: 36.47953 Å^3
• 极化表面积: 67.35 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: 1.92
• LOG S: -3.28
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6