2-methyl-4-(propan-2-yl)-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine

• ChemBase编号: 816769
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-14(2)18-11-19(22-15(3)21-18)23-10-6-8-17(12-23)24-13-16-7-4-5-9-20-16/h4-5,7,9,11,14,17H,6,8,10,12-13H2,1-3H3
• InChIKey: MKDXVCKWCGXMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(propan-2-yl)-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-isopropyl-2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine
• 别名: 4-isopropyl-2-methyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5668328
• LogD (pH = 7.4): 3.6659229
• Log P: 3.7377636
• 摩尔折射率: 96.0699 cm^3
• 极化性: 36.58795 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 3.37
• LOG S: -3.15
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5