1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-[3-(oxolan-3-yl)propyl]piperidin-4-amine

• ChemBase编号: 609485
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCC(CC1)NCCCC1COCC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC(CC1)NCCCC1COCC1
• InChI: InChI=1S/C20H34N4O/c1-15(2)19-13-20(23-16(3)22-19)24-10-6-18(7-11-24)21-9-4-5-17-8-12-25-14-17/h13,15,17-18,21H,4-12,14H2,1-3H3
• InChIKey: NFPWAQQUWHPSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-N-[3-(oxolan-3-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-[3-(oxolan-3-yl)propyl]piperidin-4-amine
• 别名: 1-(6-isopropyl-2-methylpyrimidin-4-yl)-N-[3-(tetrahydrofuran-3-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.369872
• LogD (pH = 7.4): 0.13032112
• Log P: 3.158822
• 摩尔折射率: 103.9326 cm^3
• 极化性: 39.74508 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.49
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7